CID 52931337

(25s)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol

Structural Information

Molecular Formula
C27H48O7
SMILES
C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2([C@H]([C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)O)C)O)O)CO
InChI
InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21+,22-,23+,24-,25-,26+,27-/m0/s1
InChIKey
VHACFTUFOBCYNP-YDVWPAHASA-N
Compound name
(3S,5S,6R,7S,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15,16-hexol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

484.34 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.34728 220.1
[M+Na]+ 507.32922 221.4
[M-H]- 483.33272 214.1
[M+NH4]+ 502.37382 234.0
[M+K]+ 523.30316 216.7
[M+H-H2O]+ 467.33726 218.4
[M+HCOO]- 529.33820 214.4
[M+CH3COO]- 543.35385 232.4
[M+Na-2H]- 505.31467 213.7
[M]+ 484.33945 213.5
[M]- 484.34055 213.5
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

patents stripe