CID 11588811

449173-19-7

Structural Information

Molecular Formula
C17H29N2O5P
SMILES
CCCCCCCCC1=CC(=CC=C1)NC(=O)[C@@H](COP(=O)(O)O)N
InChI
InChI=1S/C17H29N2O5P/c1-2-3-4-5-6-7-9-14-10-8-11-15(12-14)19-17(20)16(18)13-24-25(21,22)23/h8,10-12,16H,2-7,9,13,18H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m1/s1
InChIKey
MRUSUGVVWGNKFE-MRXNPFEDSA-N
Compound name
[(2R)-2-amino-3-(3-octylanilino)-3-oxopropyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

81
Patents

372.1814 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.18868 192.6
[M+Na]+ 395.17062 193.9
[M-H]- 371.17412 190.4
[M+NH4]+ 390.21522 202.5
[M+K]+ 411.14456 191.5
[M+H-H2O]+ 355.17866 182.4
[M+HCOO]- 417.17960 215.6
[M+CH3COO]- 431.19525 218.5
[M+Na-2H]- 393.15607 189.6
[M]+ 372.18085 194.3
[M]- 372.18195 194.3
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