Lqtxwaqtxrqfqg-oxqoheqnsa-n (C21H20O4)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=CC3=C2OC[C@H]4[C@@H]3OC5=C4C=CC(=C5)OC)C

InChI

InChI=1S/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)10-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3/t16-,20-/m1/s1

InChIKey

LQTXWAQTXRQFQG-OXQOHEQNSA-N

Compound name

(2S,10S)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene

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]+	337.143446	176.6
[M+Na]+	359.125388	186.8
[M-H]-	335.128894	185.9
[M+NH4]+	354.169993	194.3
[M+K]+	375.099328	185.3
[M+H-H2O]+	319.133430	169.2
[M+HCOO]-	381.134371	190.0
[M+CH3COO]-	395.150021	188.5
[M+Na-2H]-	357.110836	183.1
[M]+	336.13562142	181.4
[M]-	336.13671858	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.143446

176.6

[M+Na]+

359.125388

186.8

[M-H]-

335.128894

185.9

[M+NH4]+

354.169993

194.3

[M+K]+

375.099328

185.3

[M+H-H2O]+

319.133430

169.2

[M+HCOO]-

381.134371

190.0

[M+CH3COO]-

395.150021

188.5

[M+Na-2H]-

357.110836

183.1

[M]+

336.13562142

181.4

[M]-

336.13671858

181.4

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

Lqtxwaqtxrqfqg-oxqoheqnsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe