PubChemLite - Myxochelin c (C27H29N3O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CNC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O

InChI

InChI=1S/C27H29N3O9/c31-19-10-3-7-16(22(19)34)25(37)28-13-2-1-6-15(30-27(39)18-9-5-12-21(33)24(18)36)14-29-26(38)17-8-4-11-20(32)23(17)35/h3-5,7-12,15,31-36H,1-2,6,13-14H2,(H,28,37)(H,29,38)(H,30,39)/t15-/m0/s1

InChIKey

PQFUTLNOFNJSTL-HNNXBMFYSA-N

Compound name

N-[(5S)-5,6-bis[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide

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]+	540.19765	223.1
[M+Na]+	562.17959	222.4
[M-H]-	538.18309	224.6
[M+NH4]+	557.22419	222.1
[M+K]+	578.15353	220.8
[M+H-H2O]+	522.18763	212.5
[M+HCOO]-	584.18857	236.0
[M+CH3COO]-	598.20422	248.7
[M+Na-2H]-	560.16504	218.5
[M]+	539.18982	221.3
[M]-	539.19092	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.19765

223.1

[M+Na]+

562.17959

222.4

[M-H]-

538.18309

224.6

[M+NH4]+

557.22419

222.1

[M+K]+

578.15353

220.8

[M+H-H2O]+

522.18763

212.5

[M+HCOO]-

584.18857

236.0

[M+CH3COO]-

598.20422

248.7

[M+Na-2H]-

560.16504

218.5

[M]+

539.18982

221.3

[M]-

539.19092

221.3

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

Myxochelin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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