PubChemLite - Chebi:184517 (C23H34N4O8)

Structural Information

Molecular Formula

SMILES

CCC1(C(NC(=O)C(NC(=O)C(C(C2=CC(=C(C=C2)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C

InChI

InChI=1S/C23H34N4O8/c1-6-23(4)19(22(34)25-10-15(29)30)27-20(32)16(11(2)3)26-21(33)17(24-5)18(31)12-7-8-13(28)14(9-12)35-23/h7-9,11,16-19,24,28,31H,6,10H2,1-5H3,(H,25,34)(H,26,33)(H,27,32)(H,29,30)

InChIKey

GDXLZSYACWZHOC-UHFFFAOYSA-N

Compound name

2-[[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic 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]+	495.24495	220.0
[M+Na]+	517.22689	223.0
[M-H]-	493.23039	212.9
[M+NH4]+	512.27149	220.3
[M+K]+	533.20083	221.9
[M+H-H2O]+	477.23493	217.4
[M+HCOO]-	539.23587	223.2
[M+CH3COO]-	553.25152	237.4
[M+Na-2H]-	515.21234	215.3
[M]+	494.23712	215.2
[M]-	494.23822	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.24495

220.0

[M+Na]+

517.22689

223.0

[M-H]-

493.23039

212.9

[M+NH4]+

512.27149

220.3

[M+K]+

533.20083

221.9

[M+H-H2O]+

477.23493

217.4

[M+HCOO]-

539.23587

223.2

[M+CH3COO]-

553.25152

237.4

[M+Na-2H]-

515.21234

215.3

[M]+

494.23712

215.2

[M]-

494.23822

215.2

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

Chebi:184517

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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