Chembl3544613 (C23H29N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CC[N+](CC4)(C)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C23H28N4O7S/c1-12-11-13-20(24-14-5-3-4-6-15(14)25-21(13)35-12)26-7-9-27(2,10-8-26)34-23-18(30)16(28)17(29)19(33-23)22(31)32/h3-6,11,16-19,23,28-30H,7-10H2,1-2H3,(H-,24,25,31,32)/p+1/t16-,17-,18+,19-,23?/m0/s1

InChIKey

AVDLUALFBAOEQY-MSLBUUDASA-O

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]oxyoxane-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]+	506.182976	217.6
[M+Na]+	528.164918	220.7
[M-H]-	504.168424	219.4
[M+NH4]+	523.209523	219.8
[M+K]+	544.138858	215.6
[M+H-H2O]+	488.172960	210.7
[M+HCOO]-	550.173901	214.1
[M+CH3COO]-	564.189551	223.1
[M+Na-2H]-	526.150366	216.3
[M]+	505.17515142	211.1
[M]-	505.17624858	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.182976

217.6

[M+Na]+

528.164918

220.7

[M-H]-

504.168424

219.4

[M+NH4]+

523.209523

219.8

[M+K]+

544.138858

215.6

[M+H-H2O]+

488.172960

210.7

[M+HCOO]-

550.173901

214.1

[M+CH3COO]-

564.189551

223.1

[M+Na-2H]-

526.150366

216.3

[M]+

505.17515142

211.1

[M]-

505.17624858

211.1

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

Chembl3544613

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe