PubChemLite - 2138398-65-7 (C27H25NO4)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)C=CC(=C2)C(=O)O)CNC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C27H25NO4/c29-26(30)18-13-12-17-6-5-7-19(24(17)14-18)15-28-27(31)32-16-25-22-10-3-1-8-20(22)21-9-2-4-11-23(21)25/h1-4,8-14,19,25H,5-7,15-16H2,(H,28,31)(H,29,30)

InChIKey

OBDHLBINWJWYKK-UHFFFAOYSA-N

Compound name

8-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic 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]+	428.18562	200.5
[M+Na]+	450.16756	204.4
[M-H]-	426.17106	207.3
[M+NH4]+	445.21216	213.2
[M+K]+	466.14150	198.5
[M+H-H2O]+	410.17560	191.6
[M+HCOO]-	472.17654	215.5
[M+CH3COO]-	486.19219	208.2
[M+Na-2H]-	448.15301	201.2
[M]+	427.17779	199.7
[M]-	427.17889	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.18562

200.5

[M+Na]+

450.16756

204.4

[M-H]-

426.17106

207.3

[M+NH4]+

445.21216

213.2

[M+K]+

466.14150

198.5

[M+H-H2O]+

410.17560

191.6

[M+HCOO]-

472.17654

215.5

[M+CH3COO]-

486.19219

208.2

[M+Na-2H]-

448.15301

201.2

[M]+

427.17779

199.7

[M]-

427.17889

199.7

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

2138398-65-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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