PubChemLite - Not named cyanometdb

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC\2=C1NCC/C2=C\Cl)O[C@H]3[C@@H]([C@H]([C@@H](CO3)OC)O)OC

InChI

InChI=1S/C18H24ClNO5/c1-10-6-12(7-13-11(8-19)4-5-20-15(10)13)25-18-17(23-3)16(21)14(22-2)9-24-18/h6-8,14,16-18,20-21H,4-5,9H2,1-3H3/b11-8+/t14-,16+,17-,18+/m1/s1

InChIKey

YDKCHRURWAZULR-KECAABKUSA-N

Compound name

(2S,3R,4S,5R)-2-[[(4E)-4-(chloromethylidene)-8-methyl-2,3-dihydro-1H-quinolin-6-yl]oxy]-3,5-dimethoxyoxan-4-ol

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]+	370.14158	186.1
[M+Na]+	392.12352	192.5
[M-H]-	368.12702	189.5
[M+NH4]+	387.16812	196.6
[M+K]+	408.09746	188.4
[M+H-H2O]+	352.13156	178.5
[M+HCOO]-	414.13250	192.8
[M+CH3COO]-	428.14815	211.8
[M+Na-2H]-	390.10897	185.6
[M]+	369.13375	186.7
[M]-	369.13485	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.14158

186.1

[M+Na]+

392.12352

192.5

[M-H]-

368.12702

189.5

[M+NH4]+

387.16812

196.6

[M+K]+

408.09746

188.4

[M+H-H2O]+

352.13156

178.5

[M+HCOO]-

414.13250

192.8

[M+CH3COO]-

428.14815

211.8

[M+Na-2H]-

390.10897

185.6

[M]+

369.13375

186.7

[M]-

369.13485

186.7

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

Not named cyanometdb_1645

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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