CID 118753566

Chembl3544614

Structural Information

Molecular Formula
C23H28N4O7S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.16788 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.17516 223.3
[M+Na]+ 527.15710 230.8
[M+NH4]+ 522.20170 225.8
[M+K]+ 543.13104 229.2
[M-H]- 503.16060 224.8
[M+Na-2H]- 525.14255 221.4
[M]+ 504.16733 224.8
[M]- 504.16843 224.8
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.