PubChemLite - Isorotiorin (C23H28O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]3(C(C2CO1)C(C(=O)O3)C(=O)C)C

InChI

InChI=1S/C23H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-11,13,18,20-21H,6,12H2,1-5H3/b8-7+,14-9+/t13-,18?,20?,21?,23-/m0/s1

InChIKey

MUZXNENCXNWLKC-SRGKMVLISA-N

Compound name

(6aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione

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]+	385.20094	192.0
[M+Na]+	407.18288	197.9
[M-H]-	383.18638	197.4
[M+NH4]+	402.22748	207.0
[M+K]+	423.15682	195.6
[M+H-H2O]+	367.19092	187.2
[M+HCOO]-	429.19186	203.1
[M+CH3COO]-	443.20751	223.9
[M+Na-2H]-	405.16833	189.2
[M]+	384.19311	194.5
[M]-	384.19421	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.20094

192.0

[M+Na]+

407.18288

197.9

[M-H]-

383.18638

197.4

[M+NH4]+

402.22748

207.0

[M+K]+

423.15682

195.6

[M+H-H2O]+

367.19092

187.2

[M+HCOO]-

429.19186

203.1

[M+CH3COO]-

443.20751

223.9

[M+Na-2H]-

405.16833

189.2

[M]+

384.19311

194.5

[M]-

384.19421

194.5

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

Isorotiorin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe