PubChemLite - Pulcherosine (C27H29N3O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC(=CC(=C2O)C3=C(C=CC(=C3)CC(C(=O)O)N)O)CC(C(=O)O)N

InChI

InChI=1S/C27H29N3O9/c28-19(25(33)34)9-13-1-4-16(5-2-13)39-23-12-15(11-21(30)27(37)38)8-18(24(23)32)17-7-14(3-6-22(17)31)10-20(29)26(35)36/h1-8,12,19-21,31-32H,9-11,28-30H2,(H,33,34)(H,35,36)(H,37,38)

InChIKey

YLKSMWKXSSBSNR-UHFFFAOYSA-N

Compound name

2-amino-3-[4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl]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]+	540.19765	224.5
[M+Na]+	562.17959	223.5
[M-H]-	538.18309	226.0
[M+NH4]+	557.22419	223.1
[M+K]+	578.15353	223.5
[M+H-H2O]+	522.18763	214.3
[M+HCOO]-	584.18857	235.1
[M+CH3COO]-	598.20422	253.7
[M+Na-2H]-	560.16504	254.5
[M]+	539.18982	220.9
[M]-	539.19092	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.19765

224.5

[M+Na]+

562.17959

223.5

[M-H]-

538.18309

226.0

[M+NH4]+

557.22419

223.1

[M+K]+

578.15353

223.5

[M+H-H2O]+

522.18763

214.3

[M+HCOO]-

584.18857

235.1

[M+CH3COO]-

598.20422

253.7

[M+Na-2H]-

560.16504

254.5

[M]+

539.18982

220.9

[M]-

539.19092

220.9

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

Pulcherosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe