CID 516003

Chembl95031

Structural Information

Molecular Formula
C30H40N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CNC(=O)C(C)C)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H40N4O6/c1-20(2)15-25(34-30(39)40-19-23-13-9-6-10-14-23)29(38)33-26(16-22-11-7-5-8-12-22)28(37)32-24(18-35)17-31-27(36)21(3)4/h5-14,18,20-21,24-26H,15-17,19H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1
InChIKey
JVDCFJJMCFAUNO-GSDHBNRESA-N
Compound name
benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-1-(2-methylpropanoylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.2948 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.30208 238.0
[M+Na]+ 575.28402 232.2
[M-H]- 551.28752 241.5
[M+NH4]+ 570.32862 239.3
[M+K]+ 591.25796 232.9
[M+H-H2O]+ 535.29206 226.9
[M+HCOO]- 597.29300 254.1
[M+CH3COO]- 611.30865 263.1
[M+Na-2H]- 573.26947 230.1
[M]+ 552.29425 238.7
[M]- 552.29535 238.7
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.