PubChemLite - Clocinnamox (C29H29ClN2O4)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)NC(=O)/C=C/C7=CC=C(C=C7)Cl

InChI

InChI=1S/C29H29ClN2O4/c30-20-7-3-17(4-8-20)5-10-24(35)31-29-12-11-22(34)27-28(29)13-14-32(16-18-1-2-18)23(29)15-19-6-9-21(33)26(36-27)25(19)28/h3-10,18,23,27,33H,1-2,11-16H2,(H,31,35)/b10-5+/t23-,27+,28+,29-/m1/s1

InChIKey

RAURUSFBVQLAPW-DNIKMYEQSA-N

Compound name

(E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide

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]+	505.18886	212.3
[M+Na]+	527.17080	218.3
[M-H]-	503.17430	219.7
[M+NH4]+	522.21540	220.3
[M+K]+	543.14474	212.1
[M+H-H2O]+	487.17884	203.0
[M+HCOO]-	549.17978	213.6
[M+CH3COO]-	563.19543	217.7
[M+Na-2H]-	525.15625	212.2
[M]+	504.18103	214.9
[M]-	504.18213	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.18886

212.3

[M+Na]+

527.17080

218.3

[M-H]-

503.17430

219.7

[M+NH4]+

522.21540

220.3

[M+K]+

543.14474

212.1

[M+H-H2O]+

487.17884

203.0

[M+HCOO]-

549.17978

213.6

[M+CH3COO]-

563.19543

217.7

[M+Na-2H]-

525.15625

212.2

[M]+

504.18103

214.9

[M]-

504.18213

214.9

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

Clocinnamox

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe