CID 5482754

(2r,6r)-2,6-dibenzyl-4-hydroxy-n-[(1r,2s)-2-methyl-1-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoyl)butyl]-n'-[(1s,2s)-2-methyl-1-(1,2,3,4-tetrahydroquinolin-2-ylmethylcarbamoyl)butyl]heptanediamide

Structural Information

Molecular Formula
C53H70N6O5
SMILES
CC[C@H](C)[C@H](C(=O)NCC1CCC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)CC(C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC5CCC6=CC=CC=C6N5)O
InChI
InChI=1S/C53H70N6O5/c1-5-35(3)48(52(63)54-33-43-27-25-39-21-13-15-23-46(39)56-43)58-50(61)41(29-37-17-9-7-10-18-37)31-45(60)32-42(30-38-19-11-8-12-20-38)51(62)59-49(36(4)6-2)53(64)55-34-44-28-26-40-22-14-16-24-47(40)57-44/h7-24,35-36,41-45,48-49,56-57,60H,5-6,25-34H2,1-4H3,(H,54,63)(H,55,64)(H,58,61)(H,59,62)/t35-,36-,41+,42+,43?,44?,45?,48-,49+/m0/s1
InChIKey
VSCMODYZQPTTRD-RGPSWYDHSA-N
Compound name
(2R,6R)-2,6-dibenzyl-4-hydroxy-N-[(2R,3S)-3-methyl-1-oxo-1-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pentan-2-yl]-N'-[(2S,3S)-3-methyl-1-oxo-1-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pentan-2-yl]heptanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

870.5408 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.54808 278.9
[M+Na]+ 893.53002 283.1
[M-H]- 869.53352 280.5
[M+NH4]+ 888.57462 282.4
[M+K]+ 909.50396 273.5
[M+H-H2O]+ 853.53806 254.3
[M+HCOO]- 915.53900 282.9
[M+CH3COO]- 929.55465 316.2
[M+Na-2H]- 891.51547 307.7
[M]+ 870.54025 324.1
[M]- 870.54135 324.1
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.