Uyybnwfgencemv-uhfffaoysa-n (C24H32N2O9)

Structural Information

Molecular Formula

SMILES

CCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C

InChI

InChI=1S/C24H32N2O9/c1-6-15-21(35-18(28)10-12(2)3)14(5)34-24(32)19(13(4)33-23(15)31)26-22(30)16-8-7-9-17(20(16)29)25-11-27/h7-9,11-15,19,21,29H,6,10H2,1-5H3,(H,25,27)(H,26,30)

InChIKey

UYYBNWFGENCEMV-UHFFFAOYSA-N

Compound name

[8-ethyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

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]+	493.218076	223.3
[M+Na]+	515.200018	221.5
[M-H]-	491.203524	221.6
[M+NH4]+	510.244623	221.7
[M+K]+	531.173958	220.0
[M+H-H2O]+	475.208060	212.7
[M+HCOO]-	537.209001	221.8
[M+CH3COO]-	551.224651	221.7
[M+Na-2H]-	513.185466	221.3
[M]+	492.21025142	221.5
[M]-	492.21134858	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.218076

223.3

[M+Na]+

515.200018

221.5

[M-H]-

491.203524

221.6

[M+NH4]+

510.244623

221.7

[M+K]+

531.173958

220.0

[M+H-H2O]+

475.208060

212.7

[M+HCOO]-

537.209001

221.8

[M+CH3COO]-

551.224651

221.7

[M+Na-2H]-

513.185466

221.3

[M]+

492.21025142

221.5

[M]-

492.21134858

221.5

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

Uyybnwfgencemv-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe