CID 516012

Chembl97601

Structural Information

Molecular Formula
C29H39N5O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CNC(=O)N(C)C)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C29H39N5O6/c1-20(2)15-24(33-29(39)40-19-22-13-9-6-10-14-22)27(37)32-25(16-21-11-7-5-8-12-21)26(36)31-23(18-35)17-30-28(38)34(3)4/h5-14,18,20,23-25H,15-17,19H2,1-4H3,(H,30,38)(H,31,36)(H,32,37)(H,33,39)/t23-,24-,25-/m0/s1
InChIKey
FJBGIOMEWHVYRH-SDHOMARFSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(dimethylcarbamoylamino)-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

553.29004 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.29732 237.2
[M+Na]+ 576.27926 231.5
[M-H]- 552.28276 242.3
[M+NH4]+ 571.32386 238.9
[M+K]+ 592.25320 233.5
[M+H-H2O]+ 536.28730 225.5
[M+HCOO]- 598.28824 256.1
[M+CH3COO]- 612.30389 267.0
[M+Na-2H]- 574.26471 230.9
[M]+ 553.28949 238.5
[M]- 553.29059 238.5
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.