PubChemLite - (2s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butanoic acid (C29H32N2O6)

Structural Information

Molecular Formula

SMILES

CC(=NCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C4=C(CC(CC4=O)(C)C)O

InChI

InChI=1S/C29H32N2O6/c1-17(26-24(32)14-29(2,3)15-25(26)33)30-13-12-23(27(34)35)31-28(36)37-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-23,32H,12-16H2,1-3H3,(H,31,36)(H,34,35)/t23-/m0/s1

InChIKey

AFBHGOUICAXOQZ-QHCPKHFHSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butanoic 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]+	505.23332	220.9
[M+Na]+	527.21526	223.2
[M-H]-	503.21876	226.7
[M+NH4]+	522.25986	231.2
[M+K]+	543.18920	220.0
[M+H-H2O]+	487.22330	213.0
[M+HCOO]-	549.22424	235.2
[M+CH3COO]-	563.23989	247.8
[M+Na-2H]-	525.20071	217.8
[M]+	504.22549	222.6
[M]-	504.22659	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.23332

220.9

[M+Na]+

527.21526

223.2

[M-H]-

503.21876

226.7

[M+NH4]+

522.25986

231.2

[M+K]+

543.18920

220.0

[M+H-H2O]+

487.22330

213.0

[M+HCOO]-

549.22424

235.2

[M+CH3COO]-

563.23989

247.8

[M+Na-2H]-

525.20071

217.8

[M]+

504.22549

222.6

[M]-

504.22659

222.6

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

(2s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe