CID 24779602

15:1 cholesteryl ester

Structural Information

Molecular Formula
C42H72O2
SMILES
CCCCC/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/C42H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h11-12,23,32-33,35-39H,7-10,13-22,24-31H2,1-6H3/b12-11-/t33-,35+,36+,37-,38+,39+,41+,42-/m1/s1
InChIKey
TWLPMPGSSFTOAZ-IDDNLAAASA-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)-pentadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

608.5532 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.56048 269.5
[M+Na]+ 631.54242 264.2
[M-H]- 607.54592 268.5
[M+NH4]+ 626.58702 279.7
[M+K]+ 647.51636 255.5
[M+H-H2O]+ 591.55046 260.3
[M+HCOO]- 653.55140 269.1
[M+CH3COO]- 667.56705 270.2
[M+Na-2H]- 629.52787 255.3
[M]+ 608.55265 267.7
[M]- 608.55375 267.7
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.