CID 171990313

[c141, manac2]hassallidin c

Structural Information

Molecular Formula
C80H128N12O34
SMILES
CCCCCCCCCCCC(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)OC(=O)C)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/C80H128N12O34/c1-11-13-14-15-16-17-18-19-20-24-51(123-79-66(108)67(50(100)35-119-79)126-78-59(84-41(7)96)63(105)61(103)52(34-93)124-78)62(104)76(116)90-57(38(4)95)73(113)91-58-39(5)120-77(117)48(23-21-22-31-81)87-75(115)60(40(6)121-80-65(107)64(106)68(122-43(9)98)53(125-80)36-118-42(8)97)92(10)55(102)33-83-69(109)47(29-30-54(82)101)86-70(110)46(12-2)85-71(111)49(32-44-25-27-45(99)28-26-44)88-72(112)56(37(3)94)89-74(58)114/h12,25-28,37-40,47-53,56-68,78-80,93-95,99-100,103-108H,11,13-24,29-36,81H2,1-10H3,(H2,82,101)(H,83,109)(H,84,96)(H,85,111)(H,86,110)(H,87,115)(H,88,112)(H,89,114)(H,90,116)(H,91,113)
InChIKey
IDLYSUYMXIMNHW-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-hydroxytetradecanoyl]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-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1800.8656 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1801.8729 376.8
[M+Na]+ 1823.8548 370.0
[M-H]- 1799.8583 379.6
[M+NH4]+ 1818.8994 372.5
[M+K]+ 1839.8288 356.8
[M+H-H2O]+ 1783.8629 353.3
[M+HCOO]- 1845.8638 370.5
[M+CH3COO]- 1859.8795 370.2
[M+Na-2H]- 1821.8403 405.1
[M]+ 1800.8651 360.1
[M]- 1800.8661 360.1
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.