CID 70699298

16:3 cholesteryl ester

Structural Information

Molecular Formula
C43H70O2
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)CCCC(C)C)C)C
InChI
InChI=1S/C43H70O2/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/h8-9,11-12,14-15,24,33-34,36-40H,7,10,13,16-23,25-32H2,1-6H3/b9-8-,12-11-,15-14-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
InChIKey
ATQPKTPQHMREPM-BLQSHPTDSA-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] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.5376 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.54488 270.9
[M+Na]+ 641.52682 265.8
[M-H]- 617.53032 269.7
[M+NH4]+ 636.57142 280.6
[M+K]+ 657.50076 255.8
[M+H-H2O]+ 601.53486 261.7
[M+HCOO]- 663.53580 270.6
[M+CH3COO]- 677.55145 270.7
[M+Na-2H]- 639.51227 256.3
[M]+ 618.53705 267.9
[M]- 618.53815 267.9
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.