PubChemLite - Saaf-psi-[ch2n]pvv-nh2 (C32H52N8O7)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NCN(CC2=CC=CC=C2)C(=O)C(C)NC(=O)C(C)NC(=O)C(CO)N)N

InChI

InChI=1S/C32H52N8O7/c1-18(2)25(34)30(45)38-26(19(3)4)32(47)40-14-10-13-24(40)29(44)35-17-39(15-22-11-8-7-9-12-22)31(46)21(6)37-27(42)20(5)36-28(43)23(33)16-41/h7-9,11-12,18-21,23-26,41H,10,13-17,33-34H2,1-6H3,(H,35,44)(H,36,43)(H,37,42)(H,38,45)

InChIKey

WWCWDGYTSPNRFL-UHFFFAOYSA-N

Compound name

N-[[2-[2-[(2-amino-3-hydroxypropanoyl)amino]propanoylamino]propanoyl-benzylamino]methyl]-1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]pyrrolidine-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]+	661.40318	258.4
[M+Na]+	683.38512	257.7
[M-H]-	659.38862	262.2
[M+NH4]+	678.42972	261.4
[M+K]+	699.35906	256.1
[M+H-H2O]+	643.39316	236.4
[M+HCOO]-	705.39410	262.0
[M+CH3COO]-	719.40975	293.1
[M+Na-2H]-	681.37057	291.8
[M]+	660.39535	300.2
[M]-	660.39645	300.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.40318

258.4

[M+Na]+

683.38512

257.7

[M-H]-

659.38862

262.2

[M+NH4]+

678.42972

261.4

[M+K]+

699.35906

256.1

[M+H-H2O]+

643.39316

236.4

[M+HCOO]-

705.39410

262.0

[M+CH3COO]-

719.40975

293.1

[M+Na-2H]-

681.37057

291.8

[M]+

660.39535

300.2

[M]-

660.39645

300.2

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

Saaf-psi-[ch2n]pvv-nh2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe