CID 45050702

12alpha-hydroxy-3alpha-succinyloxycholante

Structural Information

Molecular Formula
C28H44O7
SMILES
CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CC[C@H](C4)OC(=O)CCC(=O)O)C)O)C
InChI
InChI=1S/C28H44O7/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(35-26(34)11-10-25(32)33)12-13-27(17,2)22(19)15-23(29)28(20,21)3/h16-23,29H,4-15H2,1-3H3,(H,30,31)(H,32,33)/t16?,17?,18-,19?,20?,21?,22?,23?,27?,28?/m1/s1
InChIKey
JVPOBDYNYZIHLF-FZFTZEDUSA-N
Compound name
4-[(3R)-3-(3-carboxypropanoyloxy)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.30872 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.31600 220.3
[M+Na]+ 515.29794 219.0
[M-H]- 491.30144 218.2
[M+NH4]+ 510.34254 233.2
[M+K]+ 531.27188 215.7
[M+H-H2O]+ 475.30598 216.1
[M+HCOO]- 537.30692 218.9
[M+CH3COO]- 551.32257 238.2
[M+Na-2H]- 513.28339 212.6
[M]+ 492.30817 215.1
[M]- 492.30927 215.1
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.