Siccanin (C22H30O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2[C@H]3[C@H]4[C@](CC[C@@H]5[C@]4(CCCC5(C)C)CO3)(OC2=C1)C)O

InChI

InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18-,19-,21-,22-/m0/s1

InChIKey

UGGAILYEBCSZIV-ITJSPEIASA-N

Compound name

(1S,4R,12S,15S,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-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]+	343.226756	180.9
[M+Na]+	365.208698	188.1
[M-H]-	341.212204	186.8
[M+NH4]+	360.253303	202.7
[M+K]+	381.182638	184.6
[M+H-H2O]+	325.216740	173.2
[M+HCOO]-	387.217681	187.6
[M+CH3COO]-	401.233331	190.4
[M+Na-2H]-	363.194146	184.4
[M]+	342.21893142	179.2
[M]-	342.22002858	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.226756

180.9

[M+Na]+

365.208698

188.1

[M-H]-

341.212204

186.8

[M+NH4]+

360.253303

202.7

[M+K]+

381.182638

184.6

[M+H-H2O]+

325.216740

173.2

[M+HCOO]-

387.217681

187.6

[M+CH3COO]-

401.233331

190.4

[M+Na-2H]-

363.194146

184.4

[M]+

342.21893142

179.2

[M]-

342.22002858

179.2

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

Siccanin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe