Dtxsid801343318 (C24H29ClN2O8)

Structural Information

Molecular Formula

SMILES

CNCCCN1C2=C(CCC3=CC(=C(C=C31)Cl)O)C(=CC=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C24H29ClN2O8/c1-26-8-3-9-27-15-4-2-5-18(13(15)7-6-12-10-17(28)14(25)11-16(12)27)34-24-21(31)19(29)20(30)22(35-24)23(32)33/h2,4-5,10-11,19-22,24,26,28-31H,3,6-9H2,1H3,(H,32,33)/t19-,20-,21+,22-,24+/m0/s1

InChIKey

FFAZHDSFJXPRMI-QMDPOKHVSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[2-chloro-3-hydroxy-11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-7-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]+	509.168526	217.0
[M+Na]+	531.150468	221.6
[M-H]-	507.153974	219.6
[M+NH4]+	526.195073	220.6
[M+K]+	547.124408	224.5
[M+H-H2O]+	491.158510	209.5
[M+HCOO]-	553.159451	219.4
[M+CH3COO]-	567.175101	238.4
[M+Na-2H]-	529.135916	214.8
[M]+	508.16070142	216.5
[M]-	508.16179858	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.168526

217.0

[M+Na]+

531.150468

221.6

[M-H]-

507.153974

219.6

[M+NH4]+

526.195073

220.6

[M+K]+

547.124408

224.5

[M+H-H2O]+

491.158510

209.5

[M+HCOO]-

553.159451

219.4

[M+CH3COO]-

567.175101

238.4

[M+Na-2H]-

529.135916

214.8

[M]+

508.16070142

216.5

[M]-

508.16179858

216.5

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

Dtxsid801343318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe