PubChemLite - Icg-001 (C33H32N4O4)

Structural Information

Molecular Formula

SMILES

C1CN([C@H]2CN(C(=O)[C@@H](N2C1=O)CC3=CC=C(C=C3)O)CC4=CC=CC5=CC=CC=C54)C(=O)NCC6=CC=CC=C6

InChI

InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1

InChIKey

HQWTUOLCGKIECB-XZWHSSHBSA-N

Compound name

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

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]+	549.24968	235.2
[M+Na]+	571.23162	237.2
[M-H]-	547.23512	241.7
[M+NH4]+	566.27622	234.7
[M+K]+	587.20556	228.9
[M+H-H2O]+	531.23966	219.3
[M+HCOO]-	593.24060	242.2
[M+CH3COO]-	607.25625	237.7
[M+Na-2H]-	569.21707	233.6
[M]+	548.24185	229.2
[M]-	548.24295	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.24968

235.2

[M+Na]+

571.23162

237.2

[M-H]-

547.23512

241.7

[M+NH4]+

566.27622

234.7

[M+K]+

587.20556

228.9

[M+H-H2O]+

531.23966

219.3

[M+HCOO]-

593.24060

242.2

[M+CH3COO]-

607.25625

237.7

[M+Na-2H]-

569.21707

233.6

[M]+

548.24185

229.2

[M]-

548.24295

229.2

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

Icg-001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe