CID 9547448

(5z,7e)-(1s,3r)-10,19-methano-23-oxa-9,10-seco-5,7-cholestadiene-1,3,25-triol

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](COCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C34CC4)O)O)C
InChI
InChI=1S/C27H44O4/c1-18(16-31-17-25(2,3)30)22-9-10-23-19(6-5-11-26(22,23)4)7-8-20-14-21(28)15-24(29)27(20)12-13-27/h7-8,18,21-24,28-30H,5-6,9-17H2,1-4H3/b19-7+,20-8-/t18-,21-,22-,23+,24+,26-/m1/s1
InChIKey
LOSKYZGBNAKNFL-VJBDWGOASA-N
Compound name
(4S,6R,8Z)-8-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]spiro[2.5]octane-4,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.32397 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 204.6
[M+Na]+ 455.31319 207.0
[M-H]- 431.31669 208.0
[M+NH4]+ 450.35779 214.7
[M+K]+ 471.28713 201.5
[M+H-H2O]+ 415.32123 201.3
[M+HCOO]- 477.32217 208.3
[M+CH3COO]- 491.33782 224.8
[M+Na-2H]- 453.29864 200.5
[M]+ 432.32342 200.6
[M]- 432.32452 200.6
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.