CID 479190

Saq-c(o)c1tyr

Structural Information

Molecular Formula
C49H61N7O9
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)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)COC6=CC=C(C=C6)C[C@@H](C(=O)O)N
InChI
InChI=1S/C49H61N7O9/c1-49(2,3)55-47(61)41-25-33-14-7-8-15-34(33)27-56(41)28-42(65-44(58)29-64-35-20-17-31(18-21-35)23-36(50)48(62)63)39(24-30-11-5-4-6-12-30)53-46(60)40(26-43(51)57)54-45(59)38-22-19-32-13-9-10-16-37(32)52-38/h4-6,9-13,16-22,33-34,36,39-42H,7-8,14-15,23-29,50H2,1-3H3,(H2,51,57)(H,53,60)(H,54,59)(H,55,61)(H,62,63)/t33-,34+,36-,39-,40-,41-,42+/m0/s1
InChIKey
RTJOQTOKIKCULE-WWBRLYFGSA-N
Compound name
(2S)-3-[4-[2-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl]oxy-2-oxoethoxy]phenyl]-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

891.45306 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.46034 280.8
[M+Na]+ 914.44228 283.3
[M-H]- 890.44578 281.8
[M+NH4]+ 909.48688 283.4
[M+K]+ 930.41622 274.3
[M+H-H2O]+ 874.45032 256.4
[M+HCOO]- 936.45126 283.9
[M+CH3COO]- 950.46691 286.4
[M+Na-2H]- 912.42773 309.7
[M]+ 891.45251 319.9
[M]- 891.45361 319.9
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

No patent data available for this compound.