CID 513734

(2s)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(1-isoquinolylcarbamoylamino)hexanoic acid

Structural Information

Molecular Formula
C27H34N4O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NC2=NC=CC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C27H34N4O5S/c1-19(2)18-31(37(35,36)22-13-11-20(3)12-14-22)24(26(32)33)10-6-7-16-29-27(34)30-25-23-9-5-4-8-21(23)15-17-28-25/h4-5,8-9,11-15,17,19,24H,6-7,10,16,18H2,1-3H3,(H,32,33)(H2,28,29,30,34)/t24-/m0/s1
InChIKey
GZWLASOSDMFIIC-DEOSSOPVSA-N
Compound name
(2S)-6-(isoquinolin-1-ylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.225 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.23228 223.3
[M+Na]+ 549.21422 223.0
[M-H]- 525.21772 227.4
[M+NH4]+ 544.25882 226.8
[M+K]+ 565.18816 220.0
[M+H-H2O]+ 509.22226 213.1
[M+HCOO]- 571.22320 234.5
[M+CH3COO]- 585.23885 253.0
[M+Na-2H]- 547.19967 224.0
[M]+ 526.22445 227.4
[M]- 526.22555 227.4
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

No patent data available for this compound.