CID 9547267

(5z,7e)-(1s,3r)-1,3-dihydroxy-9,10-seco-23,24-dinor-5,7,10(19)-cholatrien-22-one

Structural Information

Molecular Formula
C22H32O3
SMILES
C[C@H](C=O)[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/C22H32O3/c1-14(13-23)19-8-9-20-16(5-4-10-22(19,20)3)6-7-17-11-18(24)12-21(25)15(17)2/h6-7,13-14,18-21,24-25H,2,4-5,8-12H2,1,3H3/b16-6+,17-7-/t14-,18-,19-,20+,21+,22-/m1/s1
InChIKey
SXGNWEMQGYLYNV-ASEUZURFSA-N
Compound name
(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

344.23514 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.24242 187.4
[M+Na]+ 367.22436 190.2
[M-H]- 343.22786 190.2
[M+NH4]+ 362.26896 204.1
[M+K]+ 383.19830 183.5
[M+H-H2O]+ 327.23240 182.2
[M+HCOO]- 389.23334 196.5
[M+CH3COO]- 403.24899 209.5
[M+Na-2H]- 365.20981 180.9
[M]+ 344.23459 178.0
[M]- 344.23569 178.0
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

patents stripe