CID 70306716

Chembl4471466

Structural Information

Molecular Formula
C37H42N6O6S
SMILES
C1=CC=C(C=C1)CCC[C@H](C(=O)N[C@@H](CC2=CC(=CC=C2)CN)C(=O)NCC3=CC=C(C=C3)C(=N)N)NS(=O)(=O)CC4=CC(=CC=C4)C(=O)O
InChI
InChI=1S/C37H42N6O6S/c38-22-28-11-4-10-27(19-28)21-33(35(44)41-23-26-15-17-30(18-16-26)34(39)40)42-36(45)32(14-6-9-25-7-2-1-3-8-25)43-50(48,49)24-29-12-5-13-31(20-29)37(46)47/h1-5,7-8,10-13,15-20,32-33,43H,6,9,14,21-24,38H2,(H3,39,40)(H,41,44)(H,42,45)(H,46,47)/t32-,33+/m1/s1
InChIKey
BHQDUYVBGREBCB-SAIUNTKASA-N
Compound name
3-[[(2R)-1-[[(2S)-3-[3-(aminomethyl)phenyl]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]sulfamoylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

35
Patents

698.28864 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.295916 255.3
[M+Na]+ 721.277858 248.8
[M-H]- 697.281364 261.8
[M+NH4]+ 716.322463 248.7
[M+K]+ 737.251798 246.1
[M+H-H2O]+ 681.285900 242.8
[M+HCOO]- 743.286841 266.7
[M+CH3COO]- 757.302491 289.6
[M+Na-2H]- 719.263306 293.0
[M]+ 698.28809142 252.3
[M]- 698.28918858 252.3
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

patents stripe