CID 5284111

3,7,12-trioxochola-1,5-dien-24-oic acid

Structural Information

Molecular Formula
C24H30O5
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C=C4[C@@]3(C=CC(=O)C4)C)C
InChI
InChI=1S/C24H30O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-9,11,13,16-18,22H,4-7,10,12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,22+,23+,24-/m1/s1
InChIKey
YOXRGYRGBIKDNJ-UJRQNWHJSA-N
Compound name
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,8,9,11,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.20932 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21660 194.4
[M+Na]+ 421.19854 199.9
[M-H]- 397.20204 197.5
[M+NH4]+ 416.24314 213.4
[M+K]+ 437.17248 194.8
[M+H-H2O]+ 381.20658 189.2
[M+HCOO]- 443.20752 202.5
[M+CH3COO]- 457.22317 224.8
[M+Na-2H]- 419.18399 191.7
[M]+ 398.20877 192.1
[M]- 398.20987 192.1
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.