CID 70699300

Cholest-5-en-3beta-yl (7z-hexadecenoate)

Structural Information

Molecular Formula
C43H74O2
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)CCCC(C)C)C)C
InChI
InChI=1S/C43H74O2/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/h14-15,24,33-34,36-40H,7-13,16-23,25-32H2,1-6H3/b15-14-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
InChIKey
UVLXCIBCSAQQMT-IDFVXIMKSA-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] (Z)-hexadec-7-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.5689 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.57618 273.6
[M+Na]+ 645.55812 267.8
[M-H]- 621.56162 272.3
[M+NH4]+ 640.60272 283.1
[M+K]+ 661.53206 258.9
[M+H-H2O]+ 605.56616 264.2
[M+HCOO]- 667.56710 272.8
[M+CH3COO]- 681.58275 273.0
[M+Na-2H]- 643.54357 258.8
[M]+ 622.56835 272.1
[M]- 622.56945 272.1
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.