CID 40592960

6366-94-5

Structural Information

Molecular Formula
C25H29N3O5
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C25H29N3O5/c1-16(2)22(24(30)32-3)28-23(29)21(13-18-14-26-20-12-8-7-11-19(18)20)27-25(31)33-15-17-9-5-4-6-10-17/h4-12,14,16,21-22,26H,13,15H2,1-3H3,(H,27,31)(H,28,29)/t21-,22-/m0/s1
InChIKey
AHMPBSJZRVVBML-VXKWHMMOSA-N
Compound name
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.21072 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.21800 209.5
[M+Na]+ 474.19994 210.1
[M-H]- 450.20344 213.6
[M+NH4]+ 469.24454 217.1
[M+K]+ 490.17388 207.9
[M+H-H2O]+ 434.20798 199.9
[M+HCOO]- 496.20892 226.7
[M+CH3COO]- 510.22457 234.3
[M+Na-2H]- 472.18539 207.0
[M]+ 451.21017 211.8
[M]- 451.21127 211.8
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.