CID 516001

Chembl95120

Structural Information

Molecular Formula
C27H34N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CNC=O)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C27H34N4O6/c1-19(2)13-23(31-27(36)37-17-21-11-7-4-8-12-21)26(35)30-24(14-20-9-5-3-6-10-20)25(34)29-22(16-32)15-28-18-33/h3-12,16,18-19,22-24H,13-15,17H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t22-,23-,24-/m0/s1
InChIKey
YJUXQBSMFQSDMN-HJOGWXRNSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-formamido-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.24783 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.25511 224.5
[M+Na]+ 533.23705 220.4
[M-H]- 509.24055 228.5
[M+NH4]+ 528.28165 227.6
[M+K]+ 549.21099 220.0
[M+H-H2O]+ 493.24509 213.2
[M+HCOO]- 555.24603 243.6
[M+CH3COO]- 569.26168 253.5
[M+Na-2H]- 531.22250 220.3
[M]+ 510.24728 225.4
[M]- 510.24838 225.4
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.