PubChemLite - Zn-c5 (C26H24F2N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C([C@H](N1C34CC(C3)C4)C5=C(C=C(C=C5F)/C=C/C(=O)O)F)NC6=CC=CC=C26

InChI

InChI=1S/C26H24F2N2O2/c1-14-8-18-17-4-2-3-5-21(17)29-24(18)25(30(14)26-11-16(12-26)13-26)23-19(27)9-15(10-20(23)28)6-7-22(31)32/h2-7,9-10,14,16,25,29H,8,11-13H2,1H3,(H,31,32)/b7-6+/t14-,16?,25-,26?/m1/s1

InChIKey

HGFYTUMJTQXEII-JMAUQWQESA-N

Compound name

(E)-3-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic 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]+	435.18785	217.5
[M+Na]+	457.16979	221.6
[M-H]-	433.17329	219.9
[M+NH4]+	452.21439	214.0
[M+K]+	473.14373	222.1
[M+H-H2O]+	417.17783	197.5
[M+HCOO]-	479.17877	220.6
[M+CH3COO]-	493.19442	220.3
[M+Na-2H]-	455.15524	213.7
[M]+	434.18002	238.4
[M]-	434.18112	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.18785

217.5

[M+Na]+

457.16979

221.6

[M-H]-

433.17329

219.9

[M+NH4]+

452.21439

214.0

[M+K]+

473.14373

222.1

[M+H-H2O]+

417.17783

197.5

[M+HCOO]-

479.17877

220.6

[M+CH3COO]-

493.19442

220.3

[M+Na-2H]-

455.15524

213.7

[M]+

434.18002

238.4

[M]-

434.18112

238.4

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

Zn-c5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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