CID 482207

Azapeptide-based compound 33

Structural Information

Molecular Formula
C46H66N8O12
SMILES
CCCN(C(=O)N[C@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C46H66N8O12/c1-8-22-54(46(65)47-29(6)32-18-14-11-15-19-32)52-43(62)36-23-33(66-26-31-16-12-10-13-17-31)25-53(36)45(64)39(27(3)4)50-44(63)40(28(5)9-2)51-41(60)34(20-21-37(56)57)49-42(61)35(24-38(58)59)48-30(7)55/h10-19,27-29,33-36,39-40H,8-9,20-26H2,1-7H3,(H,47,65)(H,48,55)(H,49,61)(H,50,63)(H,51,60)(H,52,62)(H,56,57)(H,58,59)/t28-,29+,33+,34+,35-,36-,39-,40-/m0/s1
InChIKey
RIXNTYNSJXSSCY-AFDONQEESA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[[(1R)-1-phenylethyl]carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

922.48004 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.48732 300.3
[M+Na]+ 945.46926 297.5
[M-H]- 921.47276 307.5
[M+NH4]+ 940.51386 302.9
[M+K]+ 961.44320 293.2
[M+H-H2O]+ 905.47730 275.2
[M+HCOO]- 967.47824 302.5
[M+CH3COO]- 981.49389 304.5
[M+Na-2H]- 943.45471 335.5
[M]+ 922.47949 341.9
[M]- 922.48059 341.9
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.