PubChemLite - 1-[({1-[(tert-butoxy)carbonyl]azetidin-3-yl}({[(9h-fluoren-9-yl)methoxy]carbonyl})amino)methyl]cyclopropane-1-carboxylic acid (C28H32N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CC(C1)N(CC2(CC2)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C28H32N2O6/c1-27(2,3)36-25(33)29-14-18(15-29)30(17-28(12-13-28)24(31)32)26(34)35-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,18,23H,12-17H2,1-3H3,(H,31,32)

InChIKey

UKHZOXXKNLQVET-UHFFFAOYSA-N

Compound name

1-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]methyl]cyclopropane-1-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]+	493.23332	219.6
[M+Na]+	515.21526	221.8
[M-H]-	491.21876	228.1
[M+NH4]+	510.25986	219.2
[M+K]+	531.18920	222.5
[M+H-H2O]+	475.22330	207.8
[M+HCOO]-	537.22424	231.2
[M+CH3COO]-	551.23989	243.2
[M+Na-2H]-	513.20071	217.8
[M]+	492.22549	234.3
[M]-	492.22659	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.23332

219.6

[M+Na]+

515.21526

221.8

[M-H]-

491.21876

228.1

[M+NH4]+

510.25986

219.2

[M+K]+

531.18920

222.5

[M+H-H2O]+

475.22330

207.8

[M+HCOO]-

537.22424

231.2

[M+CH3COO]-

551.23989

243.2

[M+Na-2H]-

513.20071

217.8

[M]+

492.22549

234.3

[M]-

492.22659

234.3

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

1-[({1-[(tert-butoxy)carbonyl]azetidin-3-yl}({[(9h-fluoren-9-yl)methoxy]carbonyl})amino)methyl]cyclopropane-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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