CID 5283766

(5z,7e,22e)-(3s,25r)-26-methyl-9,10-seco-5,7,10(19),22-cholestatetraene-3,25-diol

Structural Information

Molecular Formula
C28H44O2
SMILES
CC[C@](C)(C/C=C/[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O
InChI
InChI=1S/C28H44O2/c1-6-27(4,30)17-7-9-21(3)25-15-16-26-22(10-8-18-28(25,26)5)12-13-23-19-24(29)14-11-20(23)2/h7,9,12-13,21,24-26,29-30H,2,6,8,10-11,14-19H2,1,3-5H3/b9-7+,22-12+,23-13-/t21-,24+,25-,26+,27-,28-/m1/s1
InChIKey
SDNPMPPOEBUGME-AVDHBQPESA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,6R)-6-hydroxy-6-methyloct-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.33414 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.34142 210.1
[M+Na]+ 435.32336 210.0
[M-H]- 411.32686 211.6
[M+NH4]+ 430.36796 224.0
[M+K]+ 451.29730 202.0
[M+H-H2O]+ 395.33140 204.7
[M+HCOO]- 457.33234 215.4
[M+CH3COO]- 471.34799 223.6
[M+Na-2H]- 433.30881 202.2
[M]+ 412.33359 200.4
[M]- 412.33469 200.4
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.