CID 131753037

Stigmastanol ferulate

Structural Information

Molecular Formula
C39H60O4
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C)C(C)C
InChI
InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,31?,32-,33?,34?,38+,39-/m1/s1
InChIKey
RAKOKKNCCBUUMP-OCZIXQBLSA-N
Compound name
[(3S,5S,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

592.44916 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.45644 254.9
[M+Na]+ 615.43838 251.7
[M-H]- 591.44188 257.3
[M+NH4]+ 610.48298 264.8
[M+K]+ 631.41232 245.8
[M+H-H2O]+ 575.44642 246.4
[M+HCOO]- 637.44736 253.3
[M+CH3COO]- 651.46301 263.9
[M+Na-2H]- 613.42383 241.8
[M]+ 592.44861 249.9
[M]- 592.44971 249.9
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