PubChemLite - 1423018-12-5 (C28H29NO4S)

Structural Information

Molecular Formula

SMILES

CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC2=CC=C(S2)CN3CCCC4=C3C(=CC=C4)OC

InChI

InChI=1S/C28H29NO4S/c1-3-6-22(17-27(30)31)20-10-12-23(13-11-20)33-19-25-15-14-24(34-25)18-29-16-5-8-21-7-4-9-26(32-2)28(21)29/h4,7,9-15,22H,5,8,16-19H2,1-2H3,(H,30,31)/t22-/m0/s1

InChIKey

VJVDLRVFJTVWEO-QFIPXVFZSA-N

Compound name

(3S)-3-[4-[[5-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methyl]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]+	476.18901	208.7
[M+Na]+	498.17095	220.2
[M+NH4]+	493.21555	211.8
[M+K]+	514.14489	209.4
[M-H]-	474.17445	204.9
[M+Na-2H]-	496.15640	210.9
[M]+	475.18118	208.9
[M]-	475.18228	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.18901

208.7

[M+Na]+

498.17095

220.2

[M+NH4]+

493.21555

211.8

[M+K]+

514.14489

209.4

[M-H]-

474.17445

204.9

[M+Na-2H]-

496.15640

210.9

[M]+

475.18118

208.9

[M]-

475.18228

208.9

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

1423018-12-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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