PubChemLite - 2247989-97-3 (C25H23F3N2O3)

Structural Information

Molecular Formula

SMILES

C1C(CC12CC(C2)NC(=O)C3=CC=CC4=C3N(C=C4)CC5=CC=C(C=C5)C(F)(F)F)C(=O)O

InChI

InChI=1S/C25H23F3N2O3/c26-25(27,28)18-6-4-15(5-7-18)14-30-9-8-16-2-1-3-20(21(16)30)22(31)29-19-12-24(13-19)10-17(11-24)23(32)33/h1-9,17,19H,10-14H2,(H,29,31)(H,32,33)

InChIKey

BKGQDPIDYJMICU-UHFFFAOYSA-N

Compound name

2-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-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]+	457.17336	207.7
[M+Na]+	479.15530	211.1
[M-H]-	455.15880	213.0
[M+NH4]+	474.19990	206.0
[M+K]+	495.12924	211.2
[M+H-H2O]+	439.16334	187.5
[M+HCOO]-	501.16428	217.7
[M+CH3COO]-	515.17993	238.0
[M+Na-2H]-	477.14075	205.1
[M]+	456.16553	220.1
[M]-	456.16663	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.17336

207.7

[M+Na]+

479.15530

211.1

[M-H]-

455.15880

213.0

[M+NH4]+

474.19990

206.0

[M+K]+

495.12924

211.2

[M+H-H2O]+

439.16334

187.5

[M+HCOO]-

501.16428

217.7

[M+CH3COO]-

515.17993

238.0

[M+Na-2H]-

477.14075

205.1

[M]+

456.16553

220.1

[M]-

456.16663

220.1

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

2247989-97-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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