99473-12-8 (C27H33NO7)

Structural Information

Molecular Formula

SMILES

CC(C)(COC1C(C(C(C(O1)C(=O)O)O)O)O)C#CC=CCN(C)CC2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C27H33NO7/c1-27(2,17-34-26-23(31)21(29)22(30)24(35-26)25(32)33)14-7-4-8-15-28(3)16-19-12-9-11-18-10-5-6-13-20(18)19/h4-6,8-13,21-24,26,29-31H,15-17H2,1-3H3,(H,32,33)

InChIKey

XWKOYVRIRYSRSH-UHFFFAOYSA-N

Compound name

6-[2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoxy]-3,4,5-trihydroxyoxane-2-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]+	484.232976	221.1
[M+Na]+	506.214918	225.6
[M-H]-	482.218424	221.6
[M+NH4]+	501.259523	224.8
[M+K]+	522.188858	220.4
[M+H-H2O]+	466.222960	207.3
[M+HCOO]-	528.223901	225.4
[M+CH3COO]-	542.239551	239.1
[M+Na-2H]-	504.200366	217.6
[M]+	483.22515142	215.8
[M]-	483.22624858	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.232976

221.1

[M+Na]+

506.214918

225.6

[M-H]-

482.218424

221.6

[M+NH4]+

501.259523

224.8

[M+K]+

522.188858

220.4

[M+H-H2O]+

466.222960

207.3

[M+HCOO]-

528.223901

225.4

[M+CH3COO]-

542.239551

239.1

[M+Na-2H]-

504.200366

217.6

[M]+

483.22515142

215.8

[M]-

483.22624858

215.8

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

99473-12-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe