PubChemLite - Nsc663304 (C28H29NO7S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C(=C1)OC)CSCC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)OC

InChI

InChI=1S/C28H29NO7S/c1-33-17-12-25(34-2)23(26(13-17)35-3)15-37-16-24(27(30)31)29-28(32)36-14-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-13,22,24H,14-16H2,1-3H3,(H,29,32)(H,30,31)

InChIKey

RBRGDLFVCBTWNU-UHFFFAOYSA-N

Compound name

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]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]+	524.17378	224.4
[M+Na]+	546.15572	227.9
[M-H]-	522.15922	230.6
[M+NH4]+	541.20032	232.9
[M+K]+	562.12966	225.0
[M+H-H2O]+	506.16376	216.1
[M+HCOO]-	568.16470	236.9
[M+CH3COO]-	582.18035	245.3
[M+Na-2H]-	544.14117	222.2
[M]+	523.16595	234.8
[M]-	523.16705	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.17378

224.4

[M+Na]+

546.15572

227.9

[M-H]-

522.15922

230.6

[M+NH4]+

541.20032

232.9

[M+K]+

562.12966

225.0

[M+H-H2O]+

506.16376

216.1

[M+HCOO]-

568.16470

236.9

[M+CH3COO]-

582.18035

245.3

[M+Na-2H]-

544.14117

222.2

[M]+

523.16595

234.8

[M]-

523.16705

234.8

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

Nsc663304

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe