PubChemLite - Nafuredin (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)/C=C/C=C(\C)/C[C@@H](C)/C=C/C=C/[C@@H]1[C@@]2([C@@H](O2)[C@H](C(=O)O1)O)C

InChI

InChI=1S/C22H32O4/c1-6-15(2)11-9-12-17(4)14-16(3)10-7-8-13-18-22(5)20(26-22)19(23)21(24)25-18/h7-13,15-16,18-20,23H,6,14H2,1-5H3/b10-7+,11-9+,13-8+,17-12+/t15-,16-,18+,19+,20-,22+/m0/s1

InChIKey

NMEGHQQRWKBPQO-IMNRXHEYSA-N

Compound name

(1R,2R,5R,6S)-5-hydroxy-1-methyl-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,7-dioxabicyclo[4.1.0]heptan-4-one

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]+	361.23735	187.3
[M+Na]+	383.21929	196.6
[M+NH4]+	378.26389	193.6
[M+K]+	399.19323	191.5
[M-H]-	359.22279	195.3
[M+Na-2H]-	381.20474	188.8
[M]+	360.22952	191.8
[M]-	360.23062	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

187.3

[M+Na]+

383.21929

196.6

[M+NH4]+

378.26389

193.6

[M+K]+

399.19323

191.5

[M-H]-

359.22279

195.3

[M+Na-2H]-

381.20474

188.8

[M]+

360.22952

191.8

[M]-

360.23062

191.8

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

Nafuredin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe