CID 70699307

16:2 campesteryl ester

Structural Information

Molecular Formula
C44H74O2
SMILES
CCCCC/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/C44H74O2/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/h12-13,15-16,24,33-35,37-41H,8-11,14,17-23,25-32H2,1-7H3/b13-12-,16-15-/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
InChIKey
CDSKDTOYMWIUDR-XZXZJQOHSA-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)-hexadeca-7,10-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.5689 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.57618 276.0
[M+Na]+ 657.55812 269.8
[M-H]- 633.56162 274.5
[M+NH4]+ 652.60272 284.9
[M+K]+ 673.53206 260.8
[M+H-H2O]+ 617.56616 267.1
[M+HCOO]- 679.56710 274.0
[M+CH3COO]- 693.58275 275.3
[M+Na-2H]- 655.54357 259.8
[M]+ 634.56835 273.5
[M]- 634.56945 273.5
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.