PubChemLite - Dtxsid101099532 (C27H34O8)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(=O)C2=C(C3=C1OC4(CC(C5C(OC(=O)CCC5(C4C3)C)(C)C)OC(=O)C)C)OC

InChI

InChI=1S/C27H34O8/c1-13-16-12-32-24(30)20(16)22(31-7)15-10-18-26(5)9-8-19(29)34-25(3,4)23(26)17(33-14(2)28)11-27(18,6)35-21(13)15/h17-18,23H,8-12H2,1-7H3

InChIKey

XBPVWACQUMEORV-UHFFFAOYSA-N

Compound name

(10-methoxy-1,4,14,19,19-pentamethyl-8,17-dioxo-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-trien-21-yl) acetate

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]+	487.23265	207.2
[M+Na]+	509.21459	215.0
[M-H]-	485.21809	216.3
[M+NH4]+	504.25919	221.8
[M+K]+	525.18853	216.8
[M+H-H2O]+	469.22263	202.4
[M+HCOO]-	531.22357	212.4
[M+CH3COO]-	545.23922	243.1
[M+Na-2H]-	507.20004	208.3
[M]+	486.22482	210.7
[M]-	486.22592	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.23265

207.2

[M+Na]+

509.21459

215.0

[M-H]-

485.21809

216.3

[M+NH4]+

504.25919

221.8

[M+K]+

525.18853

216.8

[M+H-H2O]+

469.22263

202.4

[M+HCOO]-

531.22357

212.4

[M+CH3COO]-

545.23922

243.1

[M+Na-2H]-

507.20004

208.3

[M]+

486.22482

210.7

[M]-

486.22592

210.7

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

Dtxsid101099532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe