PubChemLite - Microginin 592 (C30H45ClN4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H45ClN4O6/c31-17-5-3-1-2-4-8-22(32)20-27(37)34-18-6-9-25(34)28(38)33-24(16-13-21-11-14-23(36)15-12-21)29(39)35-19-7-10-26(35)30(40)41/h11-12,14-15,22,24-26,36H,1-10,13,16-20,32H2,(H,33,38)(H,40,41)

InChIKey

NGCPBTCWLINIEZ-UHFFFAOYSA-N

Compound name

1-[2-[[1-(3-amino-10-chlorodecanoyl)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]+	593.31001	242.1
[M+Na]+	615.29195	237.5
[M-H]-	591.29545	244.2
[M+NH4]+	610.33655	243.5
[M+K]+	631.26589	233.7
[M+H-H2O]+	575.29999	233.2
[M+HCOO]-	637.30093	246.0
[M+CH3COO]-	651.31658	256.7
[M+Na-2H]-	613.27740	228.2
[M]+	592.30218	240.7
[M]-	592.30328	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.31001

242.1

[M+Na]+

615.29195

237.5

[M-H]-

591.29545

244.2

[M+NH4]+

610.33655

243.5

[M+K]+

631.26589

233.7

[M+H-H2O]+

575.29999

233.2

[M+HCOO]-

637.30093

246.0

[M+CH3COO]-

651.31658

256.7

[M+Na-2H]-

613.27740

228.2

[M]+

592.30218

240.7

[M]-

592.30328

240.7

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

Microginin 592

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe