CID 44342278

Uk-156406

Structural Information

Molecular Formula
C27H33N5O5S
SMILES
CC1=CCN([C@H](C1)C(=O)O)C(=O)[C@H](CC2=CC=C(C=C2)C(=N)N)NS(=O)(=O)C3=CC4=C(CCN(C4)C)C=C3
InChI
InChI=1S/C27H33N5O5S/c1-17-9-12-32(24(13-17)27(34)35)26(33)23(14-18-3-5-20(6-4-18)25(28)29)30-38(36,37)22-8-7-19-10-11-31(2)16-21(19)15-22/h3-9,15,23-24,30H,10-14,16H2,1-2H3,(H3,28,29)(H,34,35)/t23-,24+/m0/s1
InChIKey
ZDHBBBQAVLNJBL-BJKOFHAPSA-N
Compound name
(2R)-1-[(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

539.2202 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.22748 217.9
[M+Na]+ 562.20942 224.1
[M+NH4]+ 557.25402 220.0
[M+K]+ 578.18336 220.2
[M-H]- 538.21292 220.4
[M+Na-2H]- 560.19487 221.5
[M]+ 539.21965 219.2
[M]- 539.22075 219.2
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

No patent data available for this compound.