CID 9547468

(5z,7e)-(1s,3r,11s)-11-(chloromethyl)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C28H45ClO3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(C[C@H](C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)CCl)C
InChI
InChI=1S/C28H45ClO3/c1-18(7-6-12-27(3,4)32)24-10-11-25-22(13-20(17-29)16-28(24,25)5)9-8-21-14-23(30)15-26(31)19(21)2/h8-9,18,20,23-26,30-32H,2,6-7,10-17H2,1,3-5H3/b21-8-,22-9+/t18-,20+,23-,24-,25+,26+,28-/m1/s1
InChIKey
BILXVMCDOKFLDB-UUKKMLSSSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-6-(chloromethyl)-1-[(2R)-6-hydroxy-6-methylheptan-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

464.30573 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.31301 220.3
[M+Na]+ 487.29495 221.9
[M-H]- 463.29845 221.1
[M+NH4]+ 482.33955 232.9
[M+K]+ 503.26889 212.9
[M+H-H2O]+ 447.30299 216.5
[M+HCOO]- 509.30393 219.7
[M+CH3COO]- 523.31958 231.1
[M+Na-2H]- 485.28040 211.0
[M]+ 464.30518 214.2
[M]- 464.30628 214.2
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.