Bvs8hx33lb (C21H22N2O8)

Structural Information

Molecular Formula

SMILES

C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H22N2O8/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/h1-8,14-18,20,24-26H,9H2,(H2,22,29)(H,27,28)/t14?,15-,16-,17+,18-,20+/m0/s1

InChIKey

CMBFCYCIYDPVRG-SQBZNDFJSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[(11-carbamoyl-5,6-dihydrobenzo[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]+	431.144876	197.3
[M+Na]+	453.126818	200.8
[M-H]-	429.130324	200.8
[M+NH4]+	448.171423	202.6
[M+K]+	469.100758	205.1
[M+H-H2O]+	413.134860	189.8
[M+HCOO]-	475.135801	204.8
[M+CH3COO]-	489.151451	225.6
[M+Na-2H]-	451.112266	196.4
[M]+	430.13705142	192.3
[M]-	430.13814858	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.144876

197.3

[M+Na]+

453.126818

200.8

[M-H]-

429.130324

200.8

[M+NH4]+

448.171423

202.6

[M+K]+

469.100758

205.1

[M+H-H2O]+

413.134860

189.8

[M+HCOO]-

475.135801

204.8

[M+CH3COO]-

489.151451

225.6

[M+Na-2H]-

451.112266

196.4

[M]+

430.13705142

192.3

[M]-

430.13814858

192.3

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

Bvs8hx33lb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe