PubChemLite - Spumigin 654 (C32H42N6O9)

Structural Information

Molecular Formula

SMILES

CC(=O)OC(CC1=CC=C(C=C1)O)C(=O)NC(CCC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C32H42N6O9/c1-19(39)47-27(18-21-8-13-23(41)14-9-21)29(43)36-24(15-10-20-6-11-22(40)12-7-20)30(44)38-17-3-5-26(38)28(42)37-25(31(45)46)4-2-16-35-32(33)34/h6-9,11-14,24-27,40-41H,2-5,10,15-18H2,1H3,(H,36,43)(H,37,42)(H,45,46)(H4,33,34,35)

InChIKey

PAHUSUOEHURDBG-UHFFFAOYSA-N

Compound name

2-[[1-[2-[[2-acetyloxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

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]+	655.30861	248.4
[M+Na]+	677.29055	250.0
[M-H]-	653.29405	249.7
[M+NH4]+	672.33515	250.9
[M+K]+	693.26449	247.6
[M+H-H2O]+	637.29859	226.6
[M+HCOO]-	699.29953	252.0
[M+CH3COO]-	713.31518	280.2
[M+Na-2H]-	675.27600	275.3
[M]+	654.30078	280.4
[M]-	654.30188	280.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.30861

248.4

[M+Na]+

677.29055

250.0

[M-H]-

653.29405

249.7

[M+NH4]+

672.33515

250.9

[M+K]+

693.26449

247.6

[M+H-H2O]+

637.29859

226.6

[M+HCOO]-

699.29953

252.0

[M+CH3COO]-

713.31518

280.2

[M+Na-2H]-

675.27600

275.3

[M]+

654.30078

280.4

[M]-

654.30188

280.4

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

Spumigin 654

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe