CID 136961846

Chembl3526423

Structural Information

Molecular Formula
C28H35N7O6S
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)SC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)NC4=CC=CC=C42
InChI
InChI=1S/C28H35N7O6S/c1-34-10-12-35(13-11-34)26-18-4-2-3-5-20(18)31-21-8-6-17(14-22(21)32-26)42-16-23(28(41)30-15-25(38)39)33-27(40)19(29)7-9-24(36)37/h2-6,8,14,19,23,31H,7,9-13,15-16,29H2,1H3,(H,30,41)(H,33,40)(H,36,37)(H,38,39)/t19-,23-/m0/s1
InChIKey
ONKUJAFPYCTGCY-CVDCTZTESA-N
Compound name
(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

597.23694 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.24422 227.4
[M+Na]+ 620.22616 229.3
[M+NH4]+ 615.27076 226.7
[M+K]+ 636.20010 228.4
[M-H]- 596.22966 225.8
[M+Na-2H]- 618.21161 226.4
[M]+ 597.23639 226.6
[M]- 597.23749 226.6
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.