PubChemLite - 2137091-09-7 (C28H32N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CC(C1)N(C2CC(C2)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

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

InChIKey

JZKBXHMZBGGIJB-UHFFFAOYSA-N

Compound name

3-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]cyclobutane-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	216.0
[M+Na]+	515.21526	213.5
[M-H]-	491.21876	223.0
[M+NH4]+	510.25986	211.3
[M+K]+	531.18920	219.0
[M+H-H2O]+	475.22330	196.8
[M+HCOO]-	537.22424	224.7
[M+CH3COO]-	551.23989	247.9
[M+Na-2H]-	513.20071	211.0
[M]+	492.22549	233.7
[M]-	492.22659	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.23332

216.0

[M+Na]+

515.21526

213.5

[M-H]-

491.21876

223.0

[M+NH4]+

510.25986

211.3

[M+K]+

531.18920

219.0

[M+H-H2O]+

475.22330

196.8

[M+HCOO]-

537.22424

224.7

[M+CH3COO]-

551.23989

247.9

[M+Na-2H]-

513.20071

211.0

[M]+

492.22549

233.7

[M]-

492.22659

233.7

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

2137091-09-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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