CID 5283572

5966-29-0

Structural Information

Molecular Formula
C34H69NO3
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1
InChIKey
GCGTXOVNNFGTPQ-JHOUSYSJSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

712
Patents

539.5278 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.53508 255.8
[M+Na]+ 562.51702 260.9
[M-H]- 538.52052 242.0
[M+NH4]+ 557.56162 252.6
[M+K]+ 578.49096 261.4
[M+H-H2O]+ 522.52506 253.3
[M+HCOO]- 584.52600 253.4
[M+CH3COO]- 598.54165 256.1
[M+Na-2H]- 560.50247 238.7
[M]+ 539.52725 251.4
[M]- 539.52835 251.4
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

patents stripe