CID 516013

Chembl419332

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](CCC(=O)N(C)C)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H40N4O6/c1-21(2)17-25(33-30(39)40-20-23-13-9-6-10-14-23)29(38)32-26(18-22-11-7-5-8-12-22)28(37)31-24(19-35)15-16-27(36)34(3)4/h5-14,19,21,24-26H,15-18,20H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-/m0/s1
InChIKey
GKQWFHZRXINZNY-GSDHBNRESA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(dimethylamino)-1,5-dioxopentan-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

3
References

0
Patents

552.2948 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.30208 238.6
[M+Na]+ 575.28402 233.3
[M-H]- 551.28752 243.5
[M+NH4]+ 570.32862 240.6
[M+K]+ 591.25796 234.5
[M+H-H2O]+ 535.29206 227.2
[M+HCOO]- 597.29300 256.2
[M+CH3COO]- 611.30865 265.0
[M+Na-2H]- 573.26947 231.1
[M]+ 552.29425 241.1
[M]- 552.29535 241.1
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.