CID 171121125

Sitosteryl 3e-pentenoate

Structural Information

Molecular Formula
C34H56O2
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C/C=C/C)C)C)C(C)C
InChI
InChI=1S/C34H56O2/c1-8-10-11-32(35)36-27-18-20-33(6)26(22-27)14-15-28-30-17-16-29(34(30,7)21-19-31(28)33)24(5)12-13-25(9-2)23(3)4/h8,10,14,23-25,27-31H,9,11-13,15-22H2,1-7H3/b10-8+/t24-,25-,27+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKey
HBXDXNHQHRWGJR-XWHILYAQSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-pent-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.42804 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.43532 235.3
[M+Na]+ 519.41726 233.4
[M-H]- 495.42076 236.4
[M+NH4]+ 514.46186 250.4
[M+K]+ 535.39120 227.0
[M+H-H2O]+ 479.42530 228.0
[M+HCOO]- 541.42624 236.9
[M+CH3COO]- 555.44189 248.8
[M+Na-2H]- 517.40271 224.2
[M]+ 496.42749 230.7
[M]- 496.42859 230.7
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.