CID 52931370

27-nor-campestan-3beta,4beta,5alpha,6alpha,7beta,8beta,14alpha,15alpha,24-nonol

Structural Information

Molecular Formula
C27H48O9
SMILES
CC[C@](C)(CC[C@@H](C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC[C@H]3[C@]2([C@H]([C@@H]([C@@]4([C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)O)O)C)O)O)O
InChI
InChI=1S/C27H48O9/c1-6-22(3,33)10-7-14(2)15-13-18(29)27(36)23(15,4)12-9-17-24(5)11-8-16(28)19(30)26(24,35)21(32)20(31)25(17,27)34/h14-21,28-36H,6-13H2,1-5H3/t14-,15-,16+,17-,18+,19+,20+,21+,22-,23-,24-,25-,26+,27+/m1/s1
InChIKey
GWRUYSBVTMSIKL-OIOANXOXSA-N
Compound name
(3S,4S,5S,6S,7S,8R,9R,10R,13R,14R,15S,17R)-17-[(2R,5R)-5-hydroxy-5-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,4,5,6,7,8,14,15-octol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.32983 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.33711 224.7
[M+Na]+ 539.31905 228.0
[M-H]- 515.32255 216.8
[M+NH4]+ 534.36365 239.9
[M+K]+ 555.29299 224.7
[M+H-H2O]+ 499.32709 226.1
[M+HCOO]- 561.32803 215.9
[M+CH3COO]- 575.34368 233.3
[M+Na-2H]- 537.30450 225.5
[M]+ 516.32928 220.4
[M]- 516.33038 220.4
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.