CID 468800

Chembl1790667

Structural Information

Molecular Formula
C31H48N4O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)CN(CC=C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H48N4O7/c1-10-17-35(28(38)23(18-22-15-13-12-14-16-22)32-30(40)42-31(6,7)8)19-24(36)33-26(21(5)11-2)27(37)34-25(20(3)4)29(39)41-9/h10,12-16,20-21,23,25-26H,1,11,17-19H2,2-9H3,(H,32,40)(H,33,36)(H,34,37)/t21-,23-,25-,26-/m0/s1
InChIKey
OVRCGGBXUAAZLK-WVADOKLZSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]pentanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.3523 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.35958 229.6
[M+Na]+ 611.34152 248.2
[M-H]- 587.34502 246.4
[M+NH4]+ 606.38612 249.3
[M+K]+ 627.31546 243.7
[M+H-H2O]+ 571.34956 233.8
[M+HCOO]- 633.35050 220.3
[M+CH3COO]- 647.36615 273.3
[M+Na-2H]- 609.32697 225.1
[M]+ 588.35175 225.4
[M]- 588.35285 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.