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]+	361.237346	189.0
[M+Na]+	383.219288	195.0
[M-H]-	359.222794	192.9
[M+NH4]+	378.263893	197.4
[M+K]+	399.193228	191.6
[M+H-H2O]+	343.227330	183.6
[M+HCOO]-	405.228271	199.8
[M+CH3COO]-	419.243921	218.4
[M+Na-2H]-	381.204736	187.3
[M]+	360.22952142	194.6
[M]-	360.23061858	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

189.0

[M+Na]+

383.219288

195.0

[M-H]-

359.222794

192.9

[M+NH4]+

378.263893

197.4

[M+K]+

399.193228

191.6

[M+H-H2O]+

343.227330

183.6

[M+HCOO]-

405.228271

199.8

[M+CH3COO]-

419.243921

218.4

[M+Na-2H]-

381.204736

187.3

[M]+

360.22952142

194.6

[M]-

360.23061858

194.6

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