PubChemLite - 2137029-22-0 (C33H38N2O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(O1)CN(C2CCC(CC2)NC(=O)OC(C)(C)C)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O

InChI

InChI=1S/C33H38N2O7/c1-20-28(30(36)37)17-23(41-20)18-35(22-15-13-21(14-16-22)34-31(38)42-33(2,3)4)32(39)40-19-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-12,17,21-22,29H,13-16,18-19H2,1-4H3,(H,34,38)(H,36,37)

InChIKey

WXSBXTIXPRJZHD-UHFFFAOYSA-N

Compound name

5-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-2-methylfuran-3-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]+	575.27518	237.1
[M+Na]+	597.25712	236.6
[M-H]-	573.26062	248.0
[M+NH4]+	592.30172	243.3
[M+K]+	613.23106	236.8
[M+H-H2O]+	557.26516	229.8
[M+HCOO]-	619.26610	249.8
[M+CH3COO]-	633.28175	260.4
[M+Na-2H]-	595.24257	232.6
[M]+	574.26735	240.6
[M]-	574.26845	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.27518

237.1

[M+Na]+

597.25712

236.6

[M-H]-

573.26062

248.0

[M+NH4]+

592.30172

243.3

[M+K]+

613.23106

236.8

[M+H-H2O]+

557.26516

229.8

[M+HCOO]-

619.26610

249.8

[M+CH3COO]-

633.28175

260.4

[M+Na-2H]-

595.24257

232.6

[M]+

574.26735

240.6

[M]-

574.26845

240.6

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

2137029-22-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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