CID 70699304

16:1 stigmasteryl ester

Structural Information

Molecular Formula
C45H76O2
SMILES
CCCCCCCC/C=C\CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)/C=C/[C@@H](CC)C(C)C)C)C
InChI
InChI=1S/C45H76O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h16-17,23-25,34-36,38-42H,8-15,18-22,26-33H2,1-7H3/b17-16-,24-23+/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
JNSQYUFSADVPJW-HTHDDGIGSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-7-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.58453 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.59181 280.0
[M+Na]+ 671.57375 273.4
[M-H]- 647.57725 278.3
[M+NH4]+ 666.61835 288.3
[M+K]+ 687.54769 264.2
[M+H-H2O]+ 631.58179 271.0
[M+HCOO]- 693.58273 277.7
[M+CH3COO]- 707.59838 278.1
[M+Na-2H]- 669.55920 263.4
[M]+ 648.58398 277.8
[M]- 648.58508 277.8
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.