CID 176515009

(2r)-2-[(1r,2s,3s,5r,6r,8s,9s,10r,20r,21r,23r)-6-hydroxy-5-(hydroxymethyl)-21-isopropenyl-10,23-dimethyl-7-oxo-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid

Structural Information

Molecular Formula
C30H44O9
SMILES
C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H](C(=O)[C@@H]([C@H]1[C@@H](C)C(=O)O)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)CO
InChI
InChI=1S/C30H44O9/c1-15(2)27-13-17(4)30-20-19(18(5)26(34)35)16(3)11-9-7-6-8-10-12-29(38-27,39-30)37-24(27)21(30)25-28(14-31,36-25)23(33)22(20)32/h16-21,23-25,31,33H,1,6-14H2,2-5H3,(H,34,35)/t16-,17-,18-,19-,20-,21-,23+,24-,25+,27-,28-,29?,30+/m1/s1
InChIKey
AFAUWGHWDBZRQB-RYJLQWPWSA-N
Compound name
(2R)-2-[(1R,2S,3S,5R,6R,8S,9S,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.2985 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.30578 209.6
[M+Na]+ 571.28772 211.7
[M-H]- 547.29122 209.9
[M+NH4]+ 566.33232 214.2
[M+K]+ 587.26166 215.2
[M+H-H2O]+ 531.29576 210.9
[M+HCOO]- 593.29670 198.1
[M+CH3COO]- 607.31235 212.1
[M+Na-2H]- 569.27317 209.1
[M]+ 548.29795 209.8
[M]- 548.29905 209.8
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.