PubChemLite - Glidobactin a (C27H44N4O6)

Structural Information

Molecular Formula

SMILES

CCCCCCC/C=C/C=C/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@H](CCNC(=O)/C=C\[C@@H](NC1=O)C)O

InChI

InChI=1S/C27H44N4O6/c1-4-5-6-7-8-9-10-11-12-13-24(35)31-25(20(3)32)27(37)30-22-18-21(33)16-17-28-23(34)15-14-19(2)29-26(22)36/h10-15,19-22,25,32-33H,4-9,16-18H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/b11-10+,13-12+,15-14-/t19-,20+,21-,22-,25-/m0/s1

InChIKey

TYGJUQYJMIOZLZ-QQXADAIISA-N

Compound name

(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide

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]+	521.33338	228.4
[M+Na]+	543.31532	225.5
[M-H]-	519.31882	219.8
[M+NH4]+	538.35992	225.4
[M+K]+	559.28926	220.7
[M+H-H2O]+	503.32336	222.9
[M+HCOO]-	565.32430	233.4
[M+CH3COO]-	579.33995	239.1
[M+Na-2H]-	541.30077	217.3
[M]+	520.32555	219.1
[M]-	520.32665	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.33338

228.4

[M+Na]+

543.31532

225.5

[M-H]-

519.31882

219.8

[M+NH4]+

538.35992

225.4

[M+K]+

559.28926

220.7

[M+H-H2O]+

503.32336

222.9

[M+HCOO]-

565.32430

233.4

[M+CH3COO]-

579.33995

239.1

[M+Na-2H]-

541.30077

217.3

[M]+

520.32555

219.1

[M]-

520.32665

219.1

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

Glidobactin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe