CID 12895787

Campesterol beta-d-glucoside

Structural Information

Molecular Formula
C34H58O6
SMILES
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C
InChI
InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33+,34-/m1/s1
InChIKey
FWNZEKQVBDXWKA-NYENXMMQSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

18
Patents

562.42334 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.43062 242.7
[M+Na]+ 585.41256 240.0
[M-H]- 561.41606 242.6
[M+NH4]+ 580.45716 251.2
[M+K]+ 601.38650 236.7
[M+H-H2O]+ 545.42060 237.0
[M+HCOO]- 607.42154 235.4
[M+CH3COO]- 621.43719 254.3
[M+Na-2H]- 583.39801 231.1
[M]+ 562.42279 235.4
[M]- 562.42389 235.4
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