CID 129851796

P-coumaroyl pentose

Structural Information

Molecular Formula
C44H80O2
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C
InChI
InChI=1S/C44H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-42(45)46-33-36(4)34(2)24-25-35(3)39-28-29-40-38-27-26-37-22-20-21-31-43(37,5)41(38)30-32-44(39,40)6/h34-41H,7-33H2,1-6H3/t34-,35-,36?,37?,38+,39-,40+,41+,43+,44-/m1/s1
InChIKey
JUQORKCNTTYBQT-JWMHQVRSSA-N
Compound name
[(3R,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.61584 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.62312 277.3
[M+Na]+ 663.60506 278.9
[M+NH4]+ 658.64966 285.4
[M+K]+ 679.57900 266.8
[M-H]- 639.60856 277.9
[M+Na-2H]- 661.59051 272.2
[M]+ 640.61529 277.6
[M]- 640.61639 277.6
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

No patent data available for this compound.