CID 508588

(2s)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[2-(p-tolylsulfonyl)-3,4-dihydro-1h-isoquinoline-3-carbonyl]amino]hexanoic acid

Structural Information

Molecular Formula
C34H43N3O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)NCCCC[C@@H](C(=O)O)N(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C34H43N3O7S2/c1-24(2)22-36(45(41,42)29-16-12-25(3)13-17-29)31(34(39)40)11-7-8-20-35-33(38)32-21-27-9-5-6-10-28(27)23-37(32)46(43,44)30-18-14-26(4)15-19-30/h5-6,9-10,12-19,24,31-32H,7-8,11,20-23H2,1-4H3,(H,35,38)(H,39,40)/t31-,32?/m0/s1
InChIKey
SFNBCVULKBNPKB-CYZZXXEPSA-N
Compound name
(2S)-6-[[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.2543 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.26158 249.3
[M+Na]+ 692.24352 246.4
[M-H]- 668.24702 253.9
[M+NH4]+ 687.28812 246.6
[M+K]+ 708.21746 243.1
[M+H-H2O]+ 652.25156 239.3
[M+HCOO]- 714.25250 249.5
[M+CH3COO]- 728.26815 273.9
[M+Na-2H]- 690.22897 250.1
[M]+ 669.25375 253.6
[M]- 669.25485 253.6
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.