CID 511069

Chembl120485

Structural Information

Molecular Formula
C31H42N4O6
SMILES
CCC[C@@H](C(=O)C(=O)NCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C
InChI
InChI=1S/C31H42N4O6/c1-6-13-24(27(36)30(39)32-19-23-16-11-8-12-17-23)33-28(37)25(18-22-14-9-7-10-15-22)34-29(38)26(20(2)3)35-31(40)41-21(4)5/h7-12,14-17,20-21,24-26H,6,13,18-19H2,1-5H3,(H,32,39)(H,33,37)(H,34,38)(H,35,40)/t24-,25-,26-/m0/s1
InChIKey
WUTZEFVLPXWPIQ-GSDHBNRESA-N
Compound name
propan-2-yl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(benzylamino)-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.3104 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.31768 242.0
[M+Na]+ 589.29962 235.7
[M-H]- 565.30312 245.5
[M+NH4]+ 584.34422 242.7
[M+K]+ 605.27356 236.9
[M+H-H2O]+ 549.30766 231.1
[M+HCOO]- 611.30860 256.9
[M+CH3COO]- 625.32425 266.7
[M+Na-2H]- 587.28507 232.7
[M]+ 566.30985 242.5
[M]- 566.31095 242.5
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.