PubChemLite - Spumigin i (C26H42N6O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H42N6O6/c1-16(2)13-20(31-24(37)22(35)14-17-7-9-19(34)10-8-17)25(38)32-12-4-6-21(32)23(36)30-18(15-33)5-3-11-29-26(27)28/h7-10,16,18,20-22,33-35H,3-6,11-15H2,1-2H3,(H,30,36)(H,31,37)(H4,27,28,29)

InChIKey

KCGHIZDUEPNSKV-UHFFFAOYSA-N

Compound name

N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]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]+	535.32388	227.7
[M+Na]+	557.30582	221.4
[M-H]-	533.30932	227.6
[M+NH4]+	552.35042	228.9
[M+K]+	573.27976	222.3
[M+H-H2O]+	517.31386	217.9
[M+HCOO]-	579.31480	239.7
[M+CH3COO]-	593.33045	259.3
[M+Na-2H]-	555.29127	216.8
[M]+	534.31605	221.6
[M]-	534.31715	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.32388

227.7

[M+Na]+

557.30582

221.4

[M-H]-

533.30932

227.6

[M+NH4]+

552.35042

228.9

[M+K]+

573.27976

222.3

[M+H-H2O]+

517.31386

217.9

[M+HCOO]-

579.31480

239.7

[M+CH3COO]-

593.33045

259.3

[M+Na-2H]-

555.29127

216.8

[M]+

534.31605

221.6

[M]-

534.31715

221.6

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

Spumigin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe