86170-43-6 (C27H36N8O7)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C27H36N8O7/c1-17(2)23(34-27(39)42-16-18-7-4-3-5-8-18)25(38)31-15-22(36)33-21(9-6-14-30-26(28)29)24(37)32-19-10-12-20(13-11-19)35(40)41/h3-5,7-8,10-13,17,21,23H,6,9,14-16H2,1-2H3,(H,31,38)(H,32,37)(H,33,36)(H,34,39)(H4,28,29,30)/t21-,23-/m0/s1

InChIKey

PPUGEVRMBYCGHM-GMAHTHKFSA-N

Compound name

benzyl N-[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

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]+	585.277976	234.7
[M+Na]+	607.259918	255.6
[M-H]-	583.263424	253.4
[M+NH4]+	602.304523	244.4
[M+K]+	623.233858	242.2
[M+H-H2O]+	567.267960	223.0
[M+HCOO]-	629.268901	229.0
[M+CH3COO]-	643.284551	267.9
[M+Na-2H]-	605.245366	278.6
[M]+	584.27015142	285.0
[M]-	584.27124858	285.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.277976

234.7

[M+Na]+

607.259918

255.6

[M-H]-

583.263424

253.4

[M+NH4]+

602.304523

244.4

[M+K]+

623.233858

242.2

[M+H-H2O]+

567.267960

223.0

[M+HCOO]-

629.268901

229.0

[M+CH3COO]-

643.284551

267.9

[M+Na-2H]-

605.245366

278.6

[M]+

584.27015142

285.0

[M]-

584.27124858

285.0

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

86170-43-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe