Ns00117718 (C24H30N2O6)

Structural Information

Molecular Formula

SMILES

CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)C4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C24H30N2O6/c1-25(23-21(29)19(27)20(28)22(32-23)24(30)31)13-6-14-26-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)26/h2-5,7-10,19-23,27-29H,6,11-14H2,1H3,(H,30,31)

InChIKey

USQMVWGMFYLMOY-UHFFFAOYSA-N

Compound name

6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-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]+	443.217676	204.4
[M+Na]+	465.199618	206.4
[M-H]-	441.203124	208.6
[M+NH4]+	460.244223	210.1
[M+K]+	481.173558	209.3
[M+H-H2O]+	425.207660	196.3
[M+HCOO]-	487.208601	212.5
[M+CH3COO]-	501.224251	230.7
[M+Na-2H]-	463.185066	203.5
[M]+	442.20985142	200.2
[M]-	442.21094858	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.217676

204.4

[M+Na]+

465.199618

206.4

[M-H]-

441.203124

208.6

[M+NH4]+

460.244223

210.1

[M+K]+

481.173558

209.3

[M+H-H2O]+

425.207660

196.3

[M+HCOO]-

487.208601

212.5

[M+CH3COO]-

501.224251

230.7

[M+Na-2H]-

463.185066

203.5

[M]+

442.20985142

200.2

[M]-

442.21094858

200.2

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

Ns00117718

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe