CID 9547356

(5z,7e,23e)-(1s,3r)-9,10-seco-5,7,10(19),16,23-cholestapentaene-1,3,25-triol

Structural Information

Molecular Formula
C27H40O3
SMILES
C[C@H](C/C=C/C(C)(C)O)C1=CC[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/C27H40O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h6,10-12,14,18,22,24-25,28-30H,2,7-9,13,15-17H2,1,3-5H3/b14-6+,20-10+,21-11-/t18-,22-,24+,25+,27-/m1/s1
InChIKey
DRNWXIXKGVAGPM-ZGBWKYLASA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.29776 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.30504 207.1
[M+Na]+ 435.28698 208.8
[M-H]- 411.29048 208.3
[M+NH4]+ 430.33158 220.6
[M+K]+ 451.26092 200.9
[M+H-H2O]+ 395.29502 202.4
[M+HCOO]- 457.29596 212.9
[M+CH3COO]- 471.31161 221.5
[M+Na-2H]- 433.27243 200.1
[M]+ 412.29721 198.6
[M]- 412.29831 198.6
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.