CID 70699312

16:3 stigmasteryl ester

Structural Information

Molecular Formula
C45H72O2
SMILES
CC/C=C\C/C=C\C/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/C45H72O2/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/h10-11,13-14,16-17,23-25,34-36,38-42H,8-9,12,15,18-22,26-33H2,1-7H3/b11-10-,14-13-,17-16-,24-23+/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
NOZOAVOGPWAVFP-PPPSNCKJSA-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] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.5532 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.56048 277.1
[M+Na]+ 667.54242 271.3
[M-H]- 643.54592 275.6
[M+NH4]+ 662.58702 285.7
[M+K]+ 683.51636 261.0
[M+H-H2O]+ 627.55046 268.3
[M+HCOO]- 689.55140 275.3
[M+CH3COO]- 703.56705 275.8
[M+Na-2H]- 665.52787 260.7
[M]+ 644.55265 273.5
[M]- 644.55375 273.5
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.