CID 21074402

68762-05-0

Structural Information

Molecular Formula
C26H31N3O5
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C26H31N3O5/c1-4-17(2)23(29-26(32)34-16-18-10-6-5-7-11-18)24(30)28-22(25(31)33-3)14-19-15-27-21-13-9-8-12-20(19)21/h5-13,15,17,22-23,27H,4,14,16H2,1-3H3,(H,28,30)(H,29,32)/t17-,22-,23-/m0/s1
InChIKey
OHZAXUMDYYYQQE-RTFZILSDSA-N
Compound name
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

465.22638 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.23366 212.1
[M+Na]+ 488.21560 218.8
[M+NH4]+ 483.26020 214.9
[M+K]+ 504.18954 217.1
[M-H]- 464.21910 212.9
[M+Na-2H]- 486.20105 214.8
[M]+ 465.22583 212.6
[M]- 465.22693 212.6
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

patents stripe