CID 501435

1n,4n-di[1-carboethoxy-2-phenyl-(1s)-ethyl]-2,3-deacetoxy-(2s,3s)butanediamide

Structural Information

Molecular Formula
C30H36N2O10
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H36N2O10/c1-5-39-29(37)23(17-21-13-9-7-10-14-21)31-27(35)25(41-19(3)33)26(42-20(4)34)28(36)32-24(30(38)40-6-2)18-22-15-11-8-12-16-22/h7-16,23-26H,5-6,17-18H2,1-4H3,(H,31,35)(H,32,36)/t23-,24-,25-,26-/m0/s1
InChIKey
QGRNJVXGADKLSR-CQJMVLFOSA-N
Compound name
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.237 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.24428 236.7
[M+Na]+ 607.22622 232.0
[M-H]- 583.22972 240.4
[M+NH4]+ 602.27082 238.2
[M+K]+ 623.20016 235.4
[M+H-H2O]+ 567.23426 226.1
[M+HCOO]- 629.23520 219.7
[M+CH3COO]- 643.25085 260.2
[M+Na-2H]- 605.21167 228.0
[M]+ 584.23645 243.1
[M]- 584.23755 243.1
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.