CID 171990280

[c181, manac1]hassallidin c

Structural Information

Molecular Formula
C82H134N12O33
SMILES
CCCCCCCCCCCCCCCC(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)COC(=O)C)O)O)O)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C82H134N12O33/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-27-53(124-81-69(110)70(52(101)38-121-81)127-80-61(86-44(7)98)66(107)63(104)54(37-95)125-80)65(106)78(118)92-59(41(4)97)75(115)93-60-42(5)122-79(119)50(26-24-25-34-83)89-77(117)62(43(6)123-82-68(109)67(108)64(105)55(126-82)39-120-45(8)99)94(9)57(103)36-85-71(111)49(32-33-56(84)102)88-72(112)48(11-2)87-73(113)51(35-46-28-30-47(100)31-29-46)90-74(114)58(40(3)96)91-76(60)116/h11,28-31,40-43,49-55,58-70,80-82,95-97,100-101,104-110H,10,12-27,32-39,83H2,1-9H3,(H2,84,102)(H,85,111)(H,86,98)(H,87,113)(H,88,112)(H,89,117)(H,90,114)(H,91,116)(H,92,118)(H,93,115)
InChIKey
FQURJUKWLFZGFK-UHFFFAOYSA-N
Compound name
[6-[1-[24-[[2-[[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyoctadecanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1814.9176 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1815.9249 376.3
[M+Na]+ 1837.9068 370.2
[M-H]- 1813.9103 378.3
[M+NH4]+ 1832.9514 372.1
[M+K]+ 1853.8808 357.0
[M+H-H2O]+ 1797.9149 353.1
[M+HCOO]- 1859.9158 370.1
[M+CH3COO]- 1873.9315 369.8
[M+Na-2H]- 1835.8923 405.0
[M]+ 1814.9171 359.9
[M]- 1814.9181 359.9
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.