CID 53477888

Cholesteryl nervonate

Structural Information

Molecular Formula
C51H90O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1
InChIKey
PUKCXSHDVCMMAN-FYGHJIOESA-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)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

8
Patents

734.6941 Da
Monoisotopic Mass

19.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.70138 305.1
[M+Na]+ 757.68332 295.6
[M-H]- 733.68682 301.6
[M+NH4]+ 752.72792 309.6
[M+K]+ 773.65726 285.3
[M+H-H2O]+ 717.69136 294.4
[M+HCOO]- 779.69230 301.4
[M+CH3COO]- 793.70795 294.4
[M+Na-2H]- 755.66877 286.5
[M]+ 734.69355 305.9
[M]- 734.69465 305.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe