PubChemLite - Nsc639975 (C27H39N2O7P)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(C(CC1=CC=C(C=C1)OC)NC(=O)C(CC(C)C)NC(=O)OCC2=CC=CC=C2)OCC

InChI

InChI=1S/C27H39N2O7P/c1-6-35-37(32,36-7-2)25(18-21-13-15-23(33-5)16-14-21)29-26(30)24(17-20(3)4)28-27(31)34-19-22-11-9-8-10-12-22/h8-16,20,24-25H,6-7,17-19H2,1-5H3,(H,28,31)(H,29,30)

InChIKey

TZPMMPLUSUKMMU-UHFFFAOYSA-N

Compound name

benzyl N-[1-[[1-diethoxyphosphoryl-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	535.25678	231.7
[M+Na]+	557.23872	229.5
[M-H]-	533.24222	234.9
[M+NH4]+	552.28332	235.6
[M+K]+	573.21266	230.0
[M+H-H2O]+	517.24676	218.8
[M+HCOO]-	579.24770	253.9
[M+CH3COO]-	593.26335	253.3
[M+Na-2H]-	555.22417	225.9
[M]+	534.24895	238.9
[M]-	534.25005	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.25678

231.7

[M+Na]+

557.23872

229.5

[M-H]-

533.24222

234.9

[M+NH4]+

552.28332

235.6

[M+K]+

573.21266

230.0

[M+H-H2O]+

517.24676

218.8

[M+HCOO]-

579.24770

253.9

[M+CH3COO]-

593.26335

253.3

[M+Na-2H]-

555.22417

225.9

[M]+

534.24895

238.9

[M]-

534.25005

238.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc639975

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe