CID 43106

3,4-diacetyloxy-l-phenylalanyl-3,4-diacetyloxy-l-phenylalanine methyl ester hydrochloride

Structural Information

Molecular Formula
C27H30N2O11
SMILES
COC(=O)[C@H](CC1=CC(=C(C=C1)CC(=O)O)CC(=O)O)NC(=O)[C@H](CC2=CC(=C(C=C2)CC(=O)O)CC(=O)O)N
InChI
InChI=1S/C27H30N2O11/c1-40-27(39)21(9-15-3-5-17(11-23(32)33)19(7-15)13-25(36)37)29-26(38)20(28)8-14-2-4-16(10-22(30)31)18(6-14)12-24(34)35/h2-7,20-21H,8-13,28H2,1H3,(H,29,38)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t20-,21-/m0/s1
InChIKey
IKAHXUTWPCFQJC-SFTDATJTSA-N
Compound name
2-[4-[(2S)-2-amino-3-[[(2S)-3-[3,4-bis(carboxymethyl)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-(carboxymethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

558.18494 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.19222 222.7
[M+Na]+ 581.17416 234.8
[M+NH4]+ 576.21876 233.2
[M+K]+ 597.14810 232.3
[M-H]- 557.17766 236.5
[M+Na-2H]- 579.15961 219.3
[M]+ 558.18439 232.1
[M]- 558.18549 232.1
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.