CID 16078261

Saq-c(o)c4tyr

Structural Information

Molecular Formula
C52H67N7O9
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)CCCCOC6=CC=C(C=C6)C[C@@H](C(=O)O)N
InChI
InChI=1S/C52H67N7O9/c1-52(2,3)58-50(64)44-29-36-16-7-8-17-37(36)31-59(44)32-45(68-47(61)19-11-12-26-67-38-23-20-34(21-24-38)27-39(53)51(65)66)42(28-33-13-5-4-6-14-33)56-49(63)43(30-46(54)60)57-48(62)41-25-22-35-15-9-10-18-40(35)55-41/h4-6,9-10,13-15,18,20-25,36-37,39,42-45H,7-8,11-12,16-17,19,26-32,53H2,1-3H3,(H2,54,60)(H,56,63)(H,57,62)(H,58,64)(H,65,66)/t36-,37+,39-,42-,43-,44-,45+/m0/s1
InChIKey
AJDFUCLCTYQUQU-VCJXYSLJSA-N
Compound name
(2S)-3-[4-[5-[(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-5-oxopentoxy]phenyl]-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

933.5 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.50728 288.8
[M+Na]+ 956.48922 291.3
[M-H]- 932.49272 289.8
[M+NH4]+ 951.53382 291.2
[M+K]+ 972.46316 281.8
[M+H-H2O]+ 916.49726 264.2
[M+HCOO]- 978.49820 291.6
[M+CH3COO]- 992.51385 294.0
[M+Na-2H]- 954.47467 317.9
[M]+ 933.49945 327.7
[M]- 933.50055 327.7
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.