CID 9547394

(1s,3r)-9,10-seco-5(10),8-cholestadien-6-yne-1,3,25-triol

Structural Information

Molecular Formula
C27H42O3
SMILES
CC1=C(C[C@H](C[C@@H]1O)O)C#CC2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)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/h9,18,22-25,28-30H,6-8,12-17H2,1-5H3/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey
MUNPHAOPJCWWOO-ZVUFCXRFSA-N
Compound name
(1R,3S)-5-[2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-4-methylcyclohex-4-ene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3134 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 210.6
[M+Na]+ 437.30262 216.6
[M-H]- 413.30612 211.1
[M+NH4]+ 432.34722 223.0
[M+K]+ 453.27656 206.5
[M+H-H2O]+ 397.31066 200.1
[M+HCOO]- 459.31160 213.4
[M+CH3COO]- 473.32725 226.6
[M+Na-2H]- 435.28807 204.1
[M]+ 414.31285 201.0
[M]- 414.31395 201.0
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.