CID 5326876

3-({1-[3-carbamimidoyl-1-(4-carbamimidoyl-benzylcarbamoyl)-propylcarbamoyl]-2-methyl-butylsulfamoyl}-methyl)-benzoic acid

Structural Information

Molecular Formula
C27H37N7O6S
SMILES
CC[C@@H](C)[C@H](C(=O)N[C@@H](CCC(=N)N)C(=O)NCC1=CC=C(C=C1)C(=N)N)NS(=O)(=O)CC2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23-/m1/s1
InChIKey
UBGNMISWPGURDN-XORNHQRDSA-N
Compound name
3-[[(2R,3R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-5-imino-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]sulfamoylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.2526 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.25988 238.2
[M+Na]+ 610.24182 242.7
[M-H]- 586.24532 240.6
[M+NH4]+ 605.28642 242.6
[M+K]+ 626.21576 238.0
[M+H-H2O]+ 570.24986 223.1
[M+HCOO]- 632.25080 243.8
[M+CH3COO]- 646.26645 274.7
[M+Na-2H]- 608.22727 273.2
[M]+ 587.25205 280.5
[M]- 587.25315 280.5
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.