1403834-74-1 (C27H27NO7S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C(=C1)OC)SSC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)OC

InChI

InChI=1S/C27H27NO7S2/c1-32-16-12-23(33-2)25(24(13-16)34-3)37-36-15-22(26(29)30)28-27(31)35-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-13,21-22H,14-15H2,1-3H3,(H,28,31)(H,29,30)/t22-/m0/s1

InChIKey

GADCBXMSWHDNAU-QFIPXVFZSA-N

Compound name

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)disulfanyl]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]+	542.130176	224.0
[M+Na]+	564.112118	227.5
[M-H]-	540.115624	229.4
[M+NH4]+	559.156723	232.0
[M+K]+	580.086058	223.7
[M+H-H2O]+	524.120160	216.8
[M+HCOO]-	586.121101	231.7
[M+CH3COO]-	600.136751	245.7
[M+Na-2H]-	562.097566	223.0
[M]+	541.12235142	235.3
[M]-	541.12344858	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.130176

224.0

[M+Na]+

564.112118

227.5

[M-H]-

540.115624

229.4

[M+NH4]+

559.156723

232.0

[M+K]+

580.086058

223.7

[M+H-H2O]+

524.120160

216.8

[M+HCOO]-

586.121101

231.7

[M+CH3COO]-

600.136751

245.7

[M+Na-2H]-

562.097566

223.0

[M]+

541.12235142

235.3

[M]-

541.12344858

235.3

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

1403834-74-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe