Unii-qcp8dw2g1r (C27H31NO6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)CO[C@@H]2CCC[C@@H](C2)OCC3=C(OC(=N3)C4=CC(=CC=C4)OC)C)C(=O)O

InChI

InChI=1S/C27H31NO6/c1-17-7-4-9-20(25(17)27(29)30)15-32-22-11-6-12-23(14-22)33-16-24-18(2)34-26(28-24)19-8-5-10-21(13-19)31-3/h4-5,7-10,13,22-23H,6,11-12,14-16H2,1-3H3,(H,29,30)/t22-,23+/m1/s1

InChIKey

IUCZODKTVLKZLV-PKTZIBPZSA-N

Compound name

2-[[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]-6-methylbenzoic 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]+	466.222426	213.3
[M+Na]+	488.204368	217.4
[M-H]-	464.207874	223.7
[M+NH4]+	483.248973	219.1
[M+K]+	504.178308	214.7
[M+H-H2O]+	448.212410	202.4
[M+HCOO]-	510.213351	228.5
[M+CH3COO]-	524.229001	233.9
[M+Na-2H]-	486.189816	208.6
[M]+	465.21460142	216.7
[M]-	465.21569858	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.222426

213.3

[M+Na]+

488.204368

217.4

[M-H]-

464.207874

223.7

[M+NH4]+

483.248973

219.1

[M+K]+

504.178308

214.7

[M+H-H2O]+

448.212410

202.4

[M+HCOO]-

510.213351

228.5

[M+CH3COO]-

524.229001

233.9

[M+Na-2H]-

486.189816

208.6

[M]+

465.21460142

216.7

[M]-

465.21569858

216.7

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

Unii-qcp8dw2g1r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe