CID 21576406

Saq-c(o)nc4tyr

Structural Information

Molecular Formula
C52H68N8O9
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)NCCCCOC6=CC=C(C=C6)C[C@@H](C(=O)O)N
InChI
InChI=1S/C52H68N8O9/c1-52(2,3)59-49(64)44-29-36-16-7-8-17-37(36)31-60(44)32-45(69-51(67)55-25-11-12-26-68-38-22-19-34(20-23-38)27-39(53)50(65)66)42(28-33-13-5-4-6-14-33)57-48(63)43(30-46(54)61)58-47(62)41-24-21-35-15-9-10-18-40(35)56-41/h4-6,9-10,13-15,18-24,36-37,39,42-45H,7-8,11-12,16-17,25-32,53H2,1-3H3,(H2,54,61)(H,55,67)(H,57,63)(H,58,62)(H,59,64)(H,65,66)/t36-,37+,39-,42-,43-,44-,45+/m0/s1
InChIKey
BQNXGKPFRJSKSW-VCJXYSLJSA-N
Compound name
(2S)-3-[4-[4-[[(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]oxycarbonylamino]butoxy]phenyl]-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

948.5109 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.51818 290.5
[M+Na]+ 971.50012 292.3
[M-H]- 947.50362 291.2
[M+NH4]+ 966.54472 292.7
[M+K]+ 987.47406 284.3
[M+H-H2O]+ 931.50816 265.7
[M+HCOO]- 993.50910 293.0
[M+CH3COO]- 1007.5248 295.3
[M+Na-2H]- 969.48557 321.4
[M]+ 948.51035 329.5
[M]- 948.51145 329.5
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.