132685-02-0 (C24H26N4O4)

Structural Information

Molecular Formula

SMILES

CC(N1C=C(C2=CC=CC=C21)C[C@@H](C(=O)O)N)N3C=C(C4=CC=CC=C43)C[C@@H](C(=O)O)N

InChI

InChI=1S/C24H26N4O4/c1-14(27-12-15(10-19(25)23(29)30)17-6-2-4-8-21(17)27)28-13-16(11-20(26)24(31)32)18-7-3-5-9-22(18)28/h2-9,12-14,19-20H,10-11,25-26H2,1H3,(H,29,30)(H,31,32)/t19-,20-/m0/s1

InChIKey

DETVQFQGSVEQBH-PMACEKPBSA-N

Compound name

(2S)-2-amino-3-[1-[1-[3-[(2S)-2-amino-2-carboxyethyl]indol-1-yl]ethyl]indol-3-yl]propanoic acid

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]+	435.202676	203.0
[M+Na]+	457.184618	207.9
[M-H]-	433.188124	207.1
[M+NH4]+	452.229223	212.5
[M+K]+	473.158558	203.9
[M+H-H2O]+	417.192660	195.1
[M+HCOO]-	479.193601	219.0
[M+CH3COO]-	493.209251	232.9
[M+Na-2H]-	455.170066	199.3
[M]+	434.19485142	204.7
[M]-	434.19594858	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.202676

203.0

[M+Na]+

457.184618

207.9

[M-H]-

433.188124

207.1

[M+NH4]+

452.229223

212.5

[M+K]+

473.158558

203.9

[M+H-H2O]+

417.192660

195.1

[M+HCOO]-

479.193601

219.0

[M+CH3COO]-

493.209251

232.9

[M+Na-2H]-

455.170066

199.3

[M]+

434.19485142

204.7

[M]-

434.19594858

204.7

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

132685-02-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe