PubChemLite - 150308-80-8 (C26H25NO5Se)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25NO5Se/c1-31-18-12-10-17(11-13-18)15-33-16-24(25(28)29)27-26(30)32-14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24H,14-16H2,1H3,(H,27,30)(H,28,29)/t24-/m0/s1

InChIKey

XCPAYIZRJRMXBI-DEOSSOPVSA-N

Compound name

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)methylselanyl]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]+	512.09706	218.5
[M+Na]+	534.07900	229.1
[M+NH4]+	529.12360	224.2
[M+K]+	550.05294	223.3
[M-H]-	510.08250	221.8
[M+Na-2H]-	532.06445	221.9
[M]+	511.08923	220.7
[M]-	511.09033	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.09706

218.5

[M+Na]+

534.07900

229.1

[M+NH4]+

529.12360

224.2

[M+K]+

550.05294

223.3

[M-H]-

510.08250

221.8

[M+Na-2H]-

532.06445

221.9

[M]+

511.08923

220.7

[M]-

511.09033

220.7

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

150308-80-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe