CID 3048781

Alanine, n-(3,4-diacetoxy-l-phenylalanyl)-3-(3,4-diacetoxyphenyl)-, benzyl ester, hydrochloride, l-

Structural Information

Molecular Formula
C33H34N2O11
SMILES
CC(=O)OC1=C(C=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC(=C(C=C2)OC(=O)C)OC(=O)C)C(=O)OCC3=CC=CC=C3)N)OC(=O)C
InChI
InChI=1S/C33H34N2O11/c1-19(36)43-28-12-10-24(16-30(28)45-21(3)38)14-26(34)32(40)35-27(33(41)42-18-23-8-6-5-7-9-23)15-25-11-13-29(44-20(2)37)31(17-25)46-22(4)39/h5-13,16-17,26-27H,14-15,18,34H2,1-4H3,(H,35,40)/t26-,27-/m0/s1
InChIKey
RWXYNQTWUZVALA-SVBPBHIXSA-N
Compound name
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

634.21625 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.22353 245.9
[M+Na]+ 657.20547 243.7
[M-H]- 633.20897 253.3
[M+NH4]+ 652.25007 244.0
[M+K]+ 673.17941 247.0
[M+H-H2O]+ 617.21351 233.9
[M+HCOO]- 679.21445 261.2
[M+CH3COO]- 693.23010 271.1
[M+Na-2H]- 655.19092 237.3
[M]+ 634.21570 253.6
[M]- 634.21680 253.6
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

patents stripe