CID 118701752

Dinorhyocholic acid

Structural Information

Molecular Formula
C22H36O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C)C(=O)O
InChI
InChI=1S/C22H36O5/c1-11(20(26)27)13-4-5-14-17-15(7-9-21(13,14)2)22(3)8-6-12(23)10-16(22)18(24)19(17)25/h11-19,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,12+,13+,14-,15-,16-,17-,18+,19-,21+,22+/m0/s1
InChIKey
SNROUEKOYOUQNB-QETHTJRKSA-N
Compound name
(2S)-2-[(3R,5R,6R,7S,8S,9S,10R,13S,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.2563 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.26358 194.1
[M+Na]+ 403.24552 196.7
[M-H]- 379.24902 192.5
[M+NH4]+ 398.29012 211.9
[M+K]+ 419.21946 191.7
[M+H-H2O]+ 363.25356 190.5
[M+HCOO]- 425.25450 194.7
[M+CH3COO]- 439.27015 215.6
[M+Na-2H]- 401.23097 189.4
[M]+ 380.25575 185.3
[M]- 380.25685 185.3
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.