CID 5283695

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

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CC=C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H42O3/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/h7,9-11,18,22-25,28-30H,2,6,8,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey
JGAZABUQVPTSTD-NKMMMXOESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3134 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 208.2
[M+Na]+ 437.30262 209.4
[M-H]- 413.30612 209.2
[M+NH4]+ 432.34722 221.6
[M+K]+ 453.27656 202.2
[M+H-H2O]+ 397.31066 203.3
[M+HCOO]- 459.31160 213.7
[M+CH3COO]- 473.32725 222.9
[M+Na-2H]- 435.28807 201.1
[M]+ 414.31285 200.5
[M]- 414.31395 200.5
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.