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]+ 549.305776 209.6
[M+Na]+ 571.287718 211.7
[M-H]- 547.291224 209.9
[M+NH4]+ 566.332323 214.2
[M+K]+ 587.261658 215.2
[M+H-H2O]+ 531.295760 210.9
[M+HCOO]- 593.296701 198.1
[M+CH3COO]- 607.312351 212.1
[M+Na-2H]- 569.273166 209.1
[M]+ 548.29795142 209.8
[M]- 548.29904858 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.