CID 70699322

20:3 campesteryl ester

Structural Information

Molecular Formula
C48H80O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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/C48H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46(49)50-41-32-34-47(6)40(36-41)28-29-42-44-31-30-43(48(44,7)35-33-45(42)47)39(5)27-26-38(4)37(2)3/h9-10,12-13,15-16,28,37-39,41-45H,8,11,14,17-27,29-36H2,1-7H3/b10-9-,13-12-,16-15-/t38-,39-,41+,42+,43-,44+,45+,47+,48-/m1/s1
InChIKey
XFRVHPWYNVZQSI-UQWLMDBBSA-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] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.61584 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.62312 290.6
[M+Na]+ 711.60506 283.0
[M-H]- 687.60856 288.1
[M+NH4]+ 706.64966 297.1
[M+K]+ 727.57900 272.7
[M+H-H2O]+ 671.61310 281.2
[M+HCOO]- 733.61404 287.4
[M+CH3COO]- 747.62969 285.0
[M+Na-2H]- 709.59051 272.6
[M]+ 688.61529 288.5
[M]- 688.61639 288.5
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.