CID 5284110

3,7,12-trioxochola-1,4-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)CC4=CC(=O)C=C[C@]34C)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/h8-10,13,16-18,22H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,22+,23+,24-/m1/s1
InChIKey
OWMHJRCOYHXTBV-UJRQNWHJSA-N
Compound name
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-6,8,9,11,14,15,16,17-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]+ 399.216596 194.4
[M+Na]+ 421.198538 199.9
[M-H]- 397.202044 197.5
[M+NH4]+ 416.243143 213.4
[M+K]+ 437.172478 194.8
[M+H-H2O]+ 381.206580 189.2
[M+HCOO]- 443.207521 202.5
[M+CH3COO]- 457.223171 224.8
[M+Na-2H]- 419.183986 191.7
[M]+ 398.20877142 192.1
[M]- 398.20986858 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.