PubChemLite - 1309435-78-6 (C31H33NO3S)

Structural Information

Molecular Formula

SMILES

CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC2=CC=C(S2)CN3CCC4(CCC5=CC=CC=C54)CC3

InChI

InChI=1S/C31H33NO3S/c1-2-5-25(20-30(33)34)23-8-10-26(11-9-23)35-22-28-13-12-27(36-28)21-32-18-16-31(17-19-32)15-14-24-6-3-4-7-29(24)31/h3-4,6-13,25H,14-22H2,1H3,(H,33,34)/t25-/m0/s1

InChIKey

LGIUHWQDGPFXSG-VWLOTQADSA-N

Compound name

(3S)-3-[4-[[5-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic 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]+	500.22538	215.2
[M+Na]+	522.20732	225.6
[M+NH4]+	517.25192	220.4
[M+K]+	538.18126	214.1
[M-H]-	498.21082	212.4
[M+Na-2H]-	520.19277	218.5
[M]+	499.21755	215.6
[M]-	499.21865	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22538

215.2

[M+Na]+

522.20732

225.6

[M+NH4]+

517.25192

220.4

[M+K]+

538.18126

214.1

[M-H]-

498.21082

212.4

[M+Na-2H]-

520.19277

218.5

[M]+

499.21755

215.6

[M]-

499.21865

215.6

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

1309435-78-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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