CID 6478267

4-[2-(2-benzyloxycarbonylamino-3-methyl-pentanoylamino)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid, ethyl ester

Structural Information

Molecular Formula
C32H42N4O7
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)OCC)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H42N4O7/c1-4-22(3)29(36-32(41)43-21-24-14-10-7-11-15-24)31(40)35-26(20-23-12-8-6-9-13-23)30(39)34-25(16-18-27(33)37)17-19-28(38)42-5-2/h6-15,17,19,22,25-26,29H,4-5,16,18,20-21H2,1-3H3,(H2,33,37)(H,34,39)(H,35,40)(H,36,41)/b19-17+/t22?,25-,26-,29-/m0/s1
InChIKey
ABBSIQXGSLCTRO-RJPVVGCMSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.30536 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.31264 247.6
[M+Na]+ 617.29458 241.0
[M-H]- 593.29808 250.3
[M+NH4]+ 612.33918 234.9
[M+K]+ 633.26852 241.5
[M+H-H2O]+ 577.30262 236.1
[M+HCOO]- 639.30356 219.9
[M+CH3COO]- 653.31921 269.1
[M+Na-2H]- 615.28003 238.2
[M]+ 594.30481 248.5
[M]- 594.30591 248.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.