CID 21671289

Herbasterol

Structural Information

Molecular Formula
C27H48O6
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2C[C@H]([C@@H]3C[C@@H]([C@H](C[C@@]3(C2=O)CO)O)O)O
InChI
InChI=1S/C27H48O6/c1-16(2)6-5-7-17(3)19-8-9-20(26(19,4)10-11-28)18-12-22(30)21-13-23(31)24(32)14-27(21,15-29)25(18)33/h16-24,28-32H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+,24+,26-,27-/m1/s1
InChIKey
UWPWCNUBZQKCGV-YJJKLKRJSA-N
Compound name
(2S,4R,4aR,6S,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

468.3451 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.35238 217.2
[M+Na]+ 491.33432 217.5
[M-H]- 467.33782 215.5
[M+NH4]+ 486.37892 229.0
[M+K]+ 507.30826 212.9
[M+H-H2O]+ 451.34236 213.8
[M+HCOO]- 513.34330 218.6
[M+CH3COO]- 527.35895 231.4
[M+Na-2H]- 489.31977 207.6
[M]+ 468.34455 211.9
[M]- 468.34565 211.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe