CID 122197280

L3t3jw6md4

Structural Information

Molecular Formula
C38H49N5O6
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H49N5O6/c1-38(2,3)42-37(49)32-20-26-14-7-8-15-27(26)22-43(32)23-33(44)30(19-24-11-5-4-6-12-24)40-36(48)31(21-34(45)46)41-35(47)29-18-17-25-13-9-10-16-28(25)39-29/h4-6,9-13,16-18,26-27,30-33,44H,7-8,14-15,19-23H2,1-3H3,(H,40,48)(H,41,47)(H,42,49)(H,45,46)/t26-,27+,30-,31-,32-,33+/m0/s1
InChIKey
ROBIWNSFIUPVJO-UGJKXSETSA-N
Compound name
(3S)-4-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-oxo-3-(quinoline-2-carbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

671.3683 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.37558 246.7
[M+Na]+ 694.35752 237.9
[M-H]- 670.36102 247.9
[M+NH4]+ 689.40212 240.5
[M+K]+ 710.33146 236.8
[M+H-H2O]+ 654.36556 235.4
[M+HCOO]- 716.36650 246.8
[M+CH3COO]- 730.38215 280.1
[M+Na-2H]- 692.34297 243.3
[M]+ 671.36775 239.1
[M]- 671.36885 239.1
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.