Chembl4525757 (C21H20N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(C3=CC=CC=C3N2C(=O)N)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H20N2O8/c22-21(29)23-12-7-3-1-5-10(12)9-14(11-6-2-4-8-13(11)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h1-9,15-18,20,24-26H,(H2,22,29)(H,27,28)/t15-,16-,17+,18-,20+/m0/s1

InChIKey

YPDZOCJZGXGBAP-HBWRTXEVSA-N

Compound name

(2S,3S,4S,5R,6S)-6-(11-carbamoylbenzo[b][1]benzazepin-5-yl)oxy-3,4,5-trihydroxyoxane-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]+	429.129256	197.1
[M+Na]+	451.111198	201.4
[M-H]-	427.114704	201.1
[M+NH4]+	446.155803	202.5
[M+K]+	467.085138	205.8
[M+H-H2O]+	411.119240	189.5
[M+HCOO]-	473.120181	205.9
[M+CH3COO]-	487.135831	225.2
[M+Na-2H]-	449.096646	197.0
[M]+	428.12143142	193.3
[M]-	428.12252858	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.129256

197.1

[M+Na]+

451.111198

201.4

[M-H]-

427.114704

201.1

[M+NH4]+

446.155803

202.5

[M+K]+

467.085138

205.8

[M+H-H2O]+

411.119240

189.5

[M+HCOO]-

473.120181

205.9

[M+CH3COO]-

487.135831

225.2

[M+Na-2H]-

449.096646

197.0

[M]+

428.12143142

193.3

[M]-

428.12252858

193.3

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

Chembl4525757

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe