Chembl3544614 (C23H28N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(S1)N(C3=CC=CC=C3N=C2N4CCN(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(26-9-7-25(2)8-10-26)24-14-5-3-4-6-15(14)27(21(13)35-12)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,31,32)/t16-,17-,18+,19-,23?/m0/s1

InChIKey

YFKYIRHIYFAJLP-MSLBUUDASA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-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]+	505.175156	219.5
[M+Na]+	527.157098	223.4
[M-H]-	503.160604	222.6
[M+NH4]+	522.201703	220.9
[M+K]+	543.131038	224.7
[M+H-H2O]+	487.165140	210.3
[M+HCOO]-	549.166081	217.8
[M+CH3COO]-	563.181731	223.2
[M+Na-2H]-	525.142546	213.4
[M]+	504.16733142	216.5
[M]-	504.16842858	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.175156

219.5

[M+Na]+

527.157098

223.4

[M-H]-

503.160604

222.6

[M+NH4]+

522.201703

220.9

[M+K]+

543.131038

224.7

[M+H-H2O]+

487.165140

210.3

[M+HCOO]-

549.166081

217.8

[M+CH3COO]-

563.181731

223.2

[M+Na-2H]-

525.142546

213.4

[M]+

504.16733142

216.5

[M]-

504.16842858

216.5

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

Chembl3544614

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe