CID 15958356

2(1h)-isoquinolinecarboxylic acid, 3-[[[(5s)-5-[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]-6-hydroxyhexyl]amino]carbonyl]-3,4-dihydro-, methyl ester, (3s)-

Structural Information

Molecular Formula
C28H40N4O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@@H]1CC2=CC=CC=C2CN1C(=O)OC)CO)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C28H40N4O6S/c1-20(2)17-32(39(36,37)25-13-11-23(29)12-14-25)24(19-33)10-6-7-15-30-27(34)26-16-21-8-4-5-9-22(21)18-31(26)28(35)38-3/h4-5,8-9,11-14,20,24,26,33H,6-7,10,15-19,29H2,1-3H3,(H,30,34)/t24-,26-/m0/s1
InChIKey
KTMXRNPVSVNJAH-AHWVRZQESA-N
Compound name
methyl (3S)-3-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.26685 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.27413 230.3
[M+Na]+ 583.25607 228.1
[M-H]- 559.25957 233.0
[M+NH4]+ 578.30067 232.3
[M+K]+ 599.23001 226.2
[M+H-H2O]+ 543.26411 220.5
[M+HCOO]- 605.26505 237.9
[M+CH3COO]- 619.28070 259.3
[M+Na-2H]- 581.24152 227.9
[M]+ 560.26630 232.9
[M]- 560.26740 232.9
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.