CID 52931491

(25r)-5alpha,8alpha-epidioxy-24r,26-cyclo-cholest-6,22e-dien-3beta-ol

Structural Information

Molecular Formula
C27H40O3
SMILES
C[C@@H]1C[C@H]1/C=C/[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@]35C=C[C@@]6([C@@]4(CC[C@@H](C6)O)C)OO5)C
InChI
InChI=1S/C27H40O3/c1-17(5-6-19-15-18(19)2)21-7-8-22-24(21,3)11-10-23-25(4)12-9-20(28)16-26(25)13-14-27(22,23)30-29-26/h5-6,13-14,17-23,28H,7-12,15-16H2,1-4H3/b6-5+/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1
InChIKey
ACIGRLRKXLVDFE-PKTBXMBNSA-N
Compound name
(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-4-[(1R,2R)-2-methylcyclopropyl]but-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.29776 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.30504 190.0
[M+Na]+ 435.28698 193.7
[M-H]- 411.29048 193.4
[M+NH4]+ 430.33158 206.3
[M+K]+ 451.26092 191.4
[M+H-H2O]+ 395.29502 180.8
[M+HCOO]- 457.29596 185.7
[M+CH3COO]- 471.31161 195.6
[M+Na-2H]- 433.27243 192.1
[M]+ 412.29721 190.8
[M]- 412.29831 190.8
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.