PubChemLite - 126274-01-9 (C27H34FN3O4)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=C1C(=C(C(=N2)C(C)C)/C=C/C(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F)C(C)(C)C

InChI

InChI=1S/C27H34FN3O4/c1-15(2)25-21(12-11-19(32)13-20(33)14-22(34)35)24(17-7-9-18(28)10-8-17)23-16(3)30-31(26(23)29-25)27(4,5)6/h7-12,15,19-20,32-33H,13-14H2,1-6H3,(H,34,35)/b12-11+

InChIKey

HFRZCVVACWPTMC-VAWYXSNFSA-N

Compound name

(E)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]-3,5-dihydroxyhept-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]+	484.26061	221.0
[M+Na]+	506.24255	230.0
[M+NH4]+	501.28715	222.4
[M+K]+	522.21649	228.6
[M-H]-	482.24605	218.2
[M+Na-2H]-	504.22800	221.0
[M]+	483.25278	221.1
[M]-	483.25388	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.26061

221.0

[M+Na]+

506.24255

230.0

[M+NH4]+

501.28715

222.4

[M+K]+

522.21649

228.6

[M-H]-

482.24605

218.2

[M+Na-2H]-

504.22800

221.0

[M]+

483.25278

221.1

[M]-

483.25388

221.1

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

126274-01-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe