CID 118753034

Chembl3526422

Structural Information

Molecular Formula
C28H34ClN7O6S
SMILES
CN1CCN(CC1)C2=NC3=CC(=C(C=C3NC4=CC=CC=C42)SC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)Cl
InChI
InChI=1S/C28H34ClN7O6S/c1-35-8-10-36(11-9-35)26-16-4-2-3-5-19(16)32-21-13-23(17(29)12-20(21)33-26)43-15-22(28(42)31-14-25(39)40)34-27(41)18(30)6-7-24(37)38/h2-5,12-13,18,22,32H,6-11,14-15,30H2,1H3,(H,31,42)(H,34,41)(H,37,38)(H,39,40)/t18-,22-/m0/s1
InChIKey
DIWJQXYSMBAIRA-AVRDEDQJSA-N
Compound name
(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

631.198 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.20528 232.8
[M+Na]+ 654.18722 231.9
[M-H]- 630.19072 231.9
[M+NH4]+ 649.23182 229.1
[M+K]+ 670.16116 234.7
[M+H-H2O]+ 614.19526 223.0
[M+HCOO]- 676.19620 228.8
[M+CH3COO]- 690.21185 263.3
[M+Na-2H]- 652.17267 230.7
[M]+ 631.19745 230.4
[M]- 631.19855 230.4
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.