CID 24779604

Cholest-5-en-3b-yl (9z,12z-hexadecadienoate)

Structural Information

Molecular Formula
C43H72O2
SMILES
CCC/C=C\C/C=C\CCCCCCCC(=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)CCCC(C)C)C)C
InChI
InChI=1S/C43H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h9-10,12-13,24,33-34,36-40H,7-8,11,14-23,25-32H2,1-6H3/b10-9-,13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
InChIKey
OYOAMRKUJRRRSM-LLPGPSIBSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-hexadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

620.5532 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.56048 272.2
[M+Na]+ 643.54242 266.8
[M-H]- 619.54592 271.0
[M+NH4]+ 638.58702 281.9
[M+K]+ 659.51636 257.4
[M+H-H2O]+ 603.55046 263.0
[M+HCOO]- 665.55140 271.7
[M+CH3COO]- 679.56705 271.8
[M+Na-2H]- 641.52787 257.6
[M]+ 620.55265 270.0
[M]- 620.55375 270.0
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.