PubChemLite - Spumigin 574 (C28H42N6O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H42N6O7/c1-17(2)14-22(33-26(39)24(41-18(3)36)15-19-8-10-21(37)11-9-19)27(40)34-13-5-7-23(34)25(38)32-20(16-35)6-4-12-31-28(29)30/h8-11,16-17,20,22-24,37H,4-7,12-15H2,1-3H3,(H,32,38)(H,33,39)(H4,29,30,31)

InChIKey

HFULWQRAZWFHBF-UHFFFAOYSA-N

Compound name

[1-[[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate

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]+	575.31878	237.4
[M+Na]+	597.30072	231.2
[M-H]-	573.30422	239.7
[M+NH4]+	592.34532	232.6
[M+K]+	613.27466	233.3
[M+H-H2O]+	557.30876	227.2
[M+HCOO]-	619.30970	216.5
[M+CH3COO]-	633.32535	269.7
[M+Na-2H]-	595.28617	225.8
[M]+	574.31095	234.8
[M]-	574.31205	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.31878

237.4

[M+Na]+

597.30072

231.2

[M-H]-

573.30422

239.7

[M+NH4]+

592.34532

232.6

[M+K]+

613.27466

233.3

[M+H-H2O]+

557.30876

227.2

[M+HCOO]-

619.30970

216.5

[M+CH3COO]-

633.32535

269.7

[M+Na-2H]-

595.28617

225.8

[M]+

574.31095

234.8

[M]-

574.31205

234.8

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

Spumigin 574

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe