CID 5283674

(5z,7e,22e)-(3s)-3,25-dihydroxy-9,10-seco-5,7,10(19),22-cholestatetraen-24-one

Structural Information

Molecular Formula
C27H40O3
SMILES
C[C@H](/C=C/C(=O)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H40O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h9-11,15,19,22-24,28,30H,1,6-8,12-14,16-17H2,2-5H3/b15-9+,20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1
InChIKey
CPHSFAAHLTYWNP-QYMFTIPMSA-N
Compound name
(E,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylhept-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.29776 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.30504 206.5
[M+Na]+ 435.28698 206.7
[M-H]- 411.29048 208.3
[M+NH4]+ 430.33158 220.2
[M+K]+ 451.26092 199.7
[M+H-H2O]+ 395.29502 201.7
[M+HCOO]- 457.29596 211.6
[M+CH3COO]- 471.31161 223.0
[M+Na-2H]- 433.27243 198.5
[M]+ 412.29721 196.7
[M]- 412.29831 196.7
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.