CID 24956885

Mdco-2010

Structural Information

Molecular Formula
C37H42N6O6S
SMILES
C1=CC=C(C=C1)CCCC(C(=O)NC(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)
InChIKey
BHQDUYVBGREBCB-UHFFFAOYSA-N
Compound name
3-[[1-[[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
1
Annotation Hits

2
References

12
Patents

698.28864 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.29592 255.3
[M+Na]+ 721.27786 248.8
[M-H]- 697.28136 261.8
[M+NH4]+ 716.32246 248.7
[M+K]+ 737.25180 246.1
[M+H-H2O]+ 681.28590 242.8
[M+HCOO]- 743.28684 266.7
[M+CH3COO]- 757.30249 289.6
[M+Na-2H]- 719.26331 293.0
[M]+ 698.28809 252.3
[M]- 698.28919 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

No literature data available for this compound.

Patent stripe

patents stripe