CID 71457586

Chembl2204613

Structural Information

Molecular Formula
C31H43N3O7
SMILES
CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H43N3O7/c1-30(2,3)40-27(36)25(20-22-14-9-7-10-15-22)33-26(35)24(34-29(38)41-31(4,5)6)18-13-19-32-28(37)39-21-23-16-11-8-12-17-23/h7-12,14-17,24-25H,13,18-21H2,1-6H3,(H,32,37)(H,33,35)(H,34,38)/t24-,25-/m0/s1
InChIKey
LJICRNZQZHEYEA-DQEYMECFSA-N
Compound name
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.3101 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.31738 238.6
[M+Na]+ 592.29932 234.5
[M-H]- 568.30282 242.6
[M+NH4]+ 587.34392 240.3
[M+K]+ 608.27326 235.4
[M+H-H2O]+ 552.30736 228.5
[M+HCOO]- 614.30830 253.4
[M+CH3COO]- 628.32395 259.4
[M+Na-2H]- 590.28477 236.4
[M]+ 569.30955 243.1
[M]- 569.31065 243.1
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.