CID 136961881

Chembl3544613

Structural Information

Molecular Formula
C23H29N4O7S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.1757 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.18298 216.9
[M+Na]+ 528.16492 225.5
[M+NH4]+ 523.20952 221.6
[M+K]+ 544.13886 222.9
[M-H]- 504.16842 219.4
[M+Na-2H]- 526.15037 217.5
[M]+ 505.17515 219.3
[M]- 505.17625 219.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.