PubChemLite - Schembl13538519 (C34H37N2O7P)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=C(C=C5)OCP(=O)(O)O)O)O

InChI

InChI=1S/C34H37N2O7P/c37-32-30(20-25-10-4-1-5-11-25)35(22-27-12-6-2-7-13-27)34(39)36(23-28-14-8-3-9-15-28)31(33(32)38)21-26-16-18-29(19-17-26)43-24-44(40,41)42/h1-19,30-33,37-38H,20-24H2,(H2,40,41,42)/t30-,31-,32+,33+/m1/s1

InChIKey

IAHFDNJPJQDQOX-FYZVQMPESA-N

Compound name

[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methylphosphonic acid

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]+	617.24108	252.8
[M+Na]+	639.22302	252.1
[M-H]-	615.22652	259.1
[M+NH4]+	634.26762	248.1
[M+K]+	655.19696	253.2
[M+H-H2O]+	599.23106	237.4
[M+HCOO]-	661.23200	264.4
[M+CH3COO]-	675.24765	253.8
[M+Na-2H]-	637.20847	245.7
[M]+	616.23325	247.2
[M]-	616.23435	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.24108

252.8

[M+Na]+

639.22302

252.1

[M-H]-

615.22652

259.1

[M+NH4]+

634.26762

248.1

[M+K]+

655.19696

253.2

[M+H-H2O]+

599.23106

237.4

[M+HCOO]-

661.23200

264.4

[M+CH3COO]-

675.24765

253.8

[M+Na-2H]-

637.20847

245.7

[M]+

616.23325

247.2

[M]-

616.23435

247.2

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

Schembl13538519

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe