CID 468798

Chembl1790654

Structural Information

Molecular Formula
C22H39N3O6
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)OC(C)(C)C
InChI
InChI=1S/C22H39N3O6/c1-10-12-25(21(29)31-22(6,7)8)13-16(26)23-18(15(5)11-2)19(27)24-17(14(3)4)20(28)30-9/h10,14-15,17-18H,1,11-13H2,2-9H3,(H,23,26)(H,24,27)/t15-,17-,18-/m0/s1
InChIKey
WCKHBHBCNHYILD-SZMVWBNQSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]amino]pentanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.28387 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.29115 213.8
[M+Na]+ 464.27309 229.5
[M-H]- 440.27659 226.6
[M+NH4]+ 459.31769 230.4
[M+K]+ 480.24703 225.7
[M+H-H2O]+ 424.28113 216.8
[M+HCOO]- 486.28207 208.1
[M+CH3COO]- 500.29772 244.3
[M+Na-2H]- 462.25854 209.4
[M]+ 441.28332 211.3
[M]- 441.28442 211.3
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.