6-carbamimidoyl-2-[2-hydroxy-6-(4-hydroxy-phenyl)-indan-1-yl]-hexanoic acid (C22H26N2O4)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](C2=C1C=CC(=C2)C3=CC=C(C=C3)O)[C@@H](CCCCC(=N)N)C(=O)O)O

InChI

InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1

InChIKey

ZSRRBAKATXAISL-LMNJBCLMSA-N

Compound name

(2R)-7-amino-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-7-iminoheptanoic 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]+	383.196546	191.6
[M+Na]+	405.178488	194.4
[M-H]-	381.181994	194.3
[M+NH4]+	400.223093	202.8
[M+K]+	421.152428	189.3
[M+H-H2O]+	365.186530	184.4
[M+HCOO]-	427.187471	207.2
[M+CH3COO]-	441.203121	221.3
[M+Na-2H]-	403.163936	187.9
[M]+	382.18872142	187.8
[M]-	382.18981858	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.196546

191.6

[M+Na]+

405.178488

194.4

[M-H]-

381.181994

194.3

[M+NH4]+

400.223093

202.8

[M+K]+

421.152428

189.3

[M+H-H2O]+

365.186530

184.4

[M+HCOO]-

427.187471

207.2

[M+CH3COO]-

441.203121

221.3

[M+Na-2H]-

403.163936

187.9

[M]+

382.18872142

187.8

[M]-

382.18981858

187.8

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

6-carbamimidoyl-2-[2-hydroxy-6-(4-hydroxy-phenyl)-indan-1-yl]-hexanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe