PubChemLite - 121661-29-8 (C26H26F3NO4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NC2=CC=CC=C2C(=C1/C=C/C(CC(CC(=O)O)O)O)C3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C26H26F3NO4/c1-15(2)25-21(12-11-18(31)13-19(32)14-23(33)34)24(20-5-3-4-6-22(20)30-25)16-7-9-17(10-8-16)26(27,28)29/h3-12,15,18-19,31-32H,13-14H2,1-2H3,(H,33,34)/b12-11+

InChIKey

KDQVCZCDKWDEIE-VAWYXSNFSA-N

Compound name

(E)-3,5-dihydroxy-7-[2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]quinolin-3-yl]hept-6-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]+	474.18868	213.1
[M+Na]+	496.17062	217.4
[M-H]-	472.17412	210.7
[M+NH4]+	491.21522	218.2
[M+K]+	512.14456	211.0
[M+H-H2O]+	456.17866	201.9
[M+HCOO]-	518.17960	219.4
[M+CH3COO]-	532.19525	233.1
[M+Na-2H]-	494.15607	208.8
[M]+	473.18085	209.6
[M]-	473.18195	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.18868

213.1

[M+Na]+

496.17062

217.4

[M-H]-

472.17412

210.7

[M+NH4]+

491.21522

218.2

[M+K]+

512.14456

211.0

[M+H-H2O]+

456.17866

201.9

[M+HCOO]-

518.17960

219.4

[M+CH3COO]-

532.19525

233.1

[M+Na-2H]-

494.15607

208.8

[M]+

473.18085

209.6

[M]-

473.18195

209.6

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

121661-29-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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