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 225.0
[M+Na]+ 581.17416 222.8
[M-H]- 557.17766 224.5
[M+NH4]+ 576.21876 212.2
[M+K]+ 597.14810 224.4
[M+H-H2O]+ 541.18220 215.6
[M+HCOO]- 603.18314 203.9
[M+CH3COO]- 617.19879 253.7
[M+Na-2H]- 579.15961 214.6
[M]+ 558.18439 226.7
[M]- 558.18549 226.7
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.