CID 134812576

Brassicasteryl-16:0

Structural Information

Molecular Formula
C45H78O2
SMILES
CCCCCCCCCCCCCCCCC(=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)/C=C/[C@H](C)C(C)C)C)C
InChI
InChI=1S/C45H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)36(5)24-23-35(4)34(2)3/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+/t35-,36+,38-,39-,40+,41-,42-,44-,45+/m0/s1
InChIKey
JRHOHGAECXXOMB-KJGLUFLFSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.60016 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.60744 281.4
[M+Na]+ 673.58938 274.4
[M-H]- 649.59288 279.6
[M+NH4]+ 668.63398 289.6
[M+K]+ 689.56332 265.8
[M+H-H2O]+ 633.59742 272.3
[M+HCOO]- 695.59836 278.9
[M+CH3COO]- 709.61401 279.2
[M+Na-2H]- 671.57483 264.7
[M]+ 650.59961 279.9
[M]- 650.60071 279.9
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.