CID 5326888

2-[2-ethanesulfonylamino-3-(5-propoxy-1h-indol-3-yl)-propionylamino]-pentanedioic acid 5-amide 1-(4-carbamimidoyl-benzylamide)

Structural Information

Molecular Formula
C29H39N7O6S
SMILES
CCCOC1=CC2=C(C=C1)NC=C2C[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NCC3=CC=C(C=C3)C(=N)N)NS(=O)(=O)CC
InChI
InChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1
InChIKey
UHMORXPPNXDKHY-LOSJGSFVSA-N
Compound name
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

613.26825 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.27553 238.2
[M+Na]+ 636.25747 234.8
[M-H]- 612.26097 240.6
[M+NH4]+ 631.30207 237.9
[M+K]+ 652.23141 232.9
[M+H-H2O]+ 596.26551 228.5
[M+HCOO]- 658.26645 250.5
[M+CH3COO]- 672.28210 274.8
[M+Na-2H]- 634.24292 267.5
[M]+ 613.26770 239.2
[M]- 613.26880 239.2
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