Alanine, n-(3,4-diacetoxy-l-phenylalanyl)-3-(3,4-diacetoxyphenyl)-, benzyl ester, hydrochloride, l- (C33H34N2O11)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	635.223526	245.9
[M+Na]+	657.205468	243.7
[M-H]-	633.208974	253.3
[M+NH4]+	652.250073	244.0
[M+K]+	673.179408	247.0
[M+H-H2O]+	617.213510	233.9
[M+HCOO]-	679.214451	261.2
[M+CH3COO]-	693.230101	271.1
[M+Na-2H]-	655.190916	237.3
[M]+	634.21570142	253.6
[M]-	634.21679858	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.223526

245.9

[M+Na]+

657.205468

243.7

[M-H]-

633.208974

253.3

[M+NH4]+

652.250073

244.0

[M+K]+

673.179408

247.0

[M+H-H2O]+

617.213510

233.9

[M+HCOO]-

679.214451

261.2

[M+CH3COO]-

693.230101

271.1

[M+Na-2H]-

655.190916

237.3

[M]+

634.21570142

253.6

[M]-

634.21679858

253.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe