CID 445454

Octyl-phosphinic acid 1,2-bis-octylcarbamoyloxy-ethyl ester

Structural Information

Molecular Formula
C29H59N2O7P
SMILES
CCCCCCCCNC(=O)OC[C@H](COP(=O)(CCCCCCCC)O)OC(=O)NCCCCCCCC
InChI
InChI=1S/C29H59N2O7P/c1-4-7-10-13-16-19-22-30-28(32)36-25-27(38-29(33)31-23-20-17-14-11-8-5-2)26-37-39(34,35)24-21-18-15-12-9-6-3/h27H,4-26H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t27-/m1/s1
InChIKey
QRWKUAOYWKHOGP-HHHXNRCGSA-N
Compound name
[(2R)-2,3-bis(octylcarbamoyloxy)propoxy]-octylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.406 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.41328 252.5
[M+Na]+ 601.39522 258.2
[M-H]- 577.39872 248.8
[M+NH4]+ 596.43982 256.1
[M+K]+ 617.36916 254.9
[M+H-H2O]+ 561.40326 242.7
[M+HCOO]- 623.40420 254.7
[M+CH3COO]- 637.41985 260.9
[M+Na-2H]- 599.38067 234.9
[M]+ 578.40545 246.4
[M]- 578.40655 246.4
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

No patent data available for this compound.