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 250.0
[M+Na]+ 694.35752 252.9
[M+NH4]+ 689.40212 250.3
[M+K]+ 710.33146 251.4
[M-H]- 670.36102 251.8
[M+Na-2H]- 692.34297 250.7
[M]+ 671.36775 249.9
[M]- 671.36885 249.9
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

patents stripe