PubChemLite - Paratoulene phosphate (C30H34N3O7P)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4

InChI

InChI=1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/m0/s1

InChIKey

GGPXNASQNUOIPB-NSOVKSMOSA-N

Compound name

[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]phenyl] dihydrogen phosphate

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]+	580.22072	235.1
[M+Na]+	602.20266	231.9
[M-H]-	578.20616	241.9
[M+NH4]+	597.24726	233.7
[M+K]+	618.17660	236.5
[M+H-H2O]+	562.21070	221.7
[M+HCOO]-	624.21164	251.3
[M+CH3COO]-	638.22729	254.2
[M+Na-2H]-	600.18811	229.8
[M]+	579.21289	229.1
[M]-	579.21399	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.22072

235.1

[M+Na]+

602.20266

231.9

[M-H]-

578.20616

241.9

[M+NH4]+

597.24726

233.7

[M+K]+

618.17660

236.5

[M+H-H2O]+

562.21070

221.7

[M+HCOO]-

624.21164

251.3

[M+CH3COO]-

638.22729

254.2

[M+Na-2H]-

600.18811

229.8

[M]+

579.21289

229.1

[M]-

579.21399

229.1

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

Paratoulene phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe