CID 171990336

[c151, manac2]hassallidin d

Structural Information

Molecular Formula
C84H127N11O35
SMILES
CCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3C(C(C(C(O3)CO)O)OC(=O)C)OC(=O)C)CC4=CC=C(C=C4)O)C)O)OC5C(C(C(CO5)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C84H127N11O35/c1-11-13-14-15-16-17-18-19-20-21-22-55(127-83-69(112)70(54(105)38-122-83)130-82-63(87-43(7)100)68(111)65(108)56(36-96)128-82)67(110)80(120)93-61(40(4)99)77(117)94-62-41(5)123-81(121)53(34-47-25-29-49(104)30-26-47)91-79(119)64(42(6)124-84-72(126-45(9)102)71(125-44(8)101)66(109)57(37-97)129-84)95(10)59(107)35-86-73(113)51(31-32-58(85)106)89-74(114)50(12-2)88-75(115)52(33-46-23-27-48(103)28-24-46)90-76(116)60(39(3)98)92-78(62)118/h12,23-30,39-42,51-57,60-72,82-84,96-99,103-105,108-112H,11,13-22,31-38H2,1-10H3,(H2,85,106)(H,86,113)(H,87,100)(H,88,115)(H,89,114)(H,90,116)(H,91,119)(H,92,118)(H,93,120)(H,94,117)
InChIKey
KBPZISARAVPXER-UHFFFAOYSA-N
Compound name
[2-[1-[24-[[2-[[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxypentadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1849.8496 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1850.8569 377.0
[M+Na]+ 1872.8388 372.8
[M-H]- 1848.8423 381.4
[M+NH4]+ 1867.8834 374.1
[M+K]+ 1888.8128 357.4
[M+H-H2O]+ 1832.8469 353.6
[M+HCOO]- 1894.8478 372.0
[M+CH3COO]- 1908.8635 371.7
[M+Na-2H]- 1870.8243 404.9
[M]+ 1849.8491 365.1
[M]- 1849.8501 365.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.