CID 5283687

(5z,7e)-(1s,3r)-1,3-dihydroxy-9,10-seco-5,7,10(19)-cholestatrien-22-one

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@@H]([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)C(=O)CCC(C)C
InChI
InChI=1S/C27H42O3/c1-17(2)8-13-25(29)19(4)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)18(21)3/h9-10,17,19,22-24,26,28,30H,3,6-8,11-16H2,1-2,4-5H3/b20-9+,21-10-/t19-,22+,23+,24-,26-,27+/m0/s1
InChIKey
DXWGTJMCYINGNZ-IQSZEILRSA-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]-6-methylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3134 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 207.9
[M+Na]+ 437.30262 208.0
[M-H]- 413.30612 209.7
[M+NH4]+ 432.34722 221.6
[M+K]+ 453.27656 201.4
[M+H-H2O]+ 397.31066 202.7
[M+HCOO]- 459.31160 213.2
[M+CH3COO]- 473.32725 226.2
[M+Na-2H]- 435.28807 196.7
[M]+ 414.31285 199.0
[M]- 414.31395 199.0
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

No patent data available for this compound.