PubChemLite - Microginin 626 (C30H44Cl2N4O6)

Structural Information

Molecular Formula

SMILES

C1CC(N(C1)C(=O)CC(CCCCCCC(Cl)Cl)N)C(=O)NC(CCC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O

InChI

InChI=1S/C30H44Cl2N4O6/c31-26(32)10-4-2-1-3-7-21(33)19-27(38)35-17-5-8-24(35)28(39)34-23(16-13-20-11-14-22(37)15-12-20)29(40)36-18-6-9-25(36)30(41)42/h11-12,14-15,21,23-26,37H,1-10,13,16-19,33H2,(H,34,39)(H,41,42)

InChIKey

SVIIUNHBJSJMNU-UHFFFAOYSA-N

Compound name

1-[2-[[1-(3-amino-10,10-dichlorodecanoyl)pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoyl]pyrrolidine-2-carboxylic 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]+	627.27108	245.2
[M+Na]+	649.25302	241.0
[M-H]-	625.25652	247.2
[M+NH4]+	644.29762	246.0
[M+K]+	665.22696	236.8
[M+H-H2O]+	609.26106	237.4
[M+HCOO]-	671.26200	243.7
[M+CH3COO]-	685.27765	260.5
[M+Na-2H]-	647.23847	230.2
[M]+	626.26325	245.0
[M]-	626.26435	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.27108

245.2

[M+Na]+

649.25302

241.0

[M-H]-

625.25652

247.2

[M+NH4]+

644.29762

246.0

[M+K]+

665.22696

236.8

[M+H-H2O]+

609.26106

237.4

[M+HCOO]-

671.26200

243.7

[M+CH3COO]-

685.27765

260.5

[M+Na-2H]-

647.23847

230.2

[M]+

626.26325

245.0

[M]-

626.26435

245.0

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

Microginin 626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe