CID 9547274

(5z,7e)-(1s,3r)-24-nor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

Structural Information

Molecular Formula
C23H36O2
SMILES
CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C23H36O2/c1-5-15(2)20-10-11-21-17(7-6-12-23(20,21)4)8-9-18-13-19(24)14-22(25)16(18)3/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b17-8+,18-9-/t15-,19-,20-,21+,22+,23-/m1/s1
InChIKey
MUKJATGPGNGIKJ-LZZBRWOZSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.27155 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.27883 190.2
[M+Na]+ 367.26077 192.5
[M-H]- 343.26427 192.8
[M+NH4]+ 362.30537 207.1
[M+K]+ 383.23471 185.4
[M+H-H2O]+ 327.26881 184.8
[M+HCOO]- 389.26975 198.6
[M+CH3COO]- 403.28540 211.0
[M+Na-2H]- 365.24622 182.8
[M]+ 344.27100 180.3
[M]- 344.27210 180.3
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.