CID 507585

(4r)-5-[(3s)-3-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3,4-dihydro-1h-isoquinolin-2-yl]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C31H39ClN4O7S
SMILES
CC(C)COC(=O)N[C@H](CCC(=O)O)C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N[C@@H](CS)C(=O)NCCC3=CC=CC=C3Cl
InChI
InChI=1S/C31H39ClN4O7S/c1-19(2)17-43-31(42)35-24(11-12-27(37)38)30(41)36-16-22-9-4-3-8-21(22)15-26(36)29(40)34-25(18-44)28(39)33-14-13-20-7-5-6-10-23(20)32/h3-10,19,24-26,44H,11-18H2,1-2H3,(H,33,39)(H,34,40)(H,35,42)(H,37,38)/t24-,25+,26+/m1/s1
InChIKey
FDKWZJLTPDAJBO-ZNZIZOMTSA-N
Compound name
(4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.2228 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.23008 243.3
[M+Na]+ 669.21202 239.0
[M-H]- 645.21552 245.0
[M+NH4]+ 664.25662 242.1
[M+K]+ 685.18596 237.0
[M+H-H2O]+ 629.22006 235.1
[M+HCOO]- 691.22100 244.2
[M+CH3COO]- 705.23665 271.6
[M+Na-2H]- 667.19747 237.1
[M]+ 646.22225 248.5
[M]- 646.22335 248.5
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.