CID 70699310

16:3 campesteryl ester

Structural Information

Molecular Formula
C44H72O2
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)CC[C@@H](C)C(C)C)C)C
InChI
InChI=1S/C44H72O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h9-10,12-13,15-16,24,33-35,37-41H,8,11,14,17-23,25-32H2,1-7H3/b10-9-,13-12-,16-15-/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
InChIKey
ZKQUPJKMMBETHA-LQJXPXJESA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-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

632.5532 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.56048 274.5
[M+Na]+ 655.54242 268.8
[M-H]- 631.54592 273.2
[M+NH4]+ 650.58702 283.6
[M+K]+ 671.51636 259.2
[M+H-H2O]+ 615.55046 265.8
[M+HCOO]- 677.55140 272.9
[M+CH3COO]- 691.56705 274.2
[M+Na-2H]- 653.52787 258.5
[M]+ 632.55265 271.3
[M]- 632.55375 271.3
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.