Pf-00835231 (C24H32N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO)NC(=O)C2=CC3=C(N2)C=CC=C3OC

InChI

InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1

InChIKey

QDIMHKWNHMVDJB-WBAXXEDZSA-N

Compound name

N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-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]+	473.239456	211.3
[M+Na]+	495.221398	210.8
[M-H]-	471.224904	212.1
[M+NH4]+	490.266003	217.4
[M+K]+	511.195338	208.5
[M+H-H2O]+	455.229440	203.4
[M+HCOO]-	517.230381	223.0
[M+CH3COO]-	531.246031	236.2
[M+Na-2H]-	493.206846	204.0
[M]+	472.23163142	210.1
[M]-	472.23272858	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.239456

211.3

[M+Na]+

495.221398

210.8

[M-H]-

471.224904

212.1

[M+NH4]+

490.266003

217.4

[M+K]+

511.195338

208.5

[M+H-H2O]+

455.229440

203.4

[M+HCOO]-

517.230381

223.0

[M+CH3COO]-

531.246031

236.2

[M+Na-2H]-

493.206846

204.0

[M]+

472.23163142

210.1

[M]-

472.23272858

210.1

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

Pf-00835231

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe