PubChemLite - Nsc687094 (C29H30O5)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=CC3=C(C=C2O1)OC(C4C3OC5=CC(=C(C=C45)O)OCC6=CC=CC=C6)(C)C)C

InChI

InChI=1S/C29H30O5/c1-28(2)11-10-18-12-20-24(14-22(18)33-28)34-29(3,4)26-19-13-21(30)25(15-23(19)32-27(20)26)31-16-17-8-6-5-7-9-17/h5-9,12-15,26-27,30H,10-11,16H2,1-4H3

InChIKey

ASBBEMWXSKPNLC-UHFFFAOYSA-N

Compound name

11,11,17,17-tetramethyl-6-phenylmethoxy-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-7-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]+	459.21660	212.1
[M+Na]+	481.19854	221.0
[M-H]-	457.20204	222.6
[M+NH4]+	476.24314	225.6
[M+K]+	497.17248	218.6
[M+H-H2O]+	441.20658	201.9
[M+HCOO]-	503.20752	220.7
[M+CH3COO]-	517.22317	220.8
[M+Na-2H]-	479.18399	214.4
[M]+	458.20877	216.2
[M]-	458.20987	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.21660

212.1

[M+Na]+

481.19854

221.0

[M-H]-

457.20204

222.6

[M+NH4]+

476.24314

225.6

[M+K]+

497.17248

218.6

[M+H-H2O]+

441.20658

201.9

[M+HCOO]-

503.20752

220.7

[M+CH3COO]-

517.22317

220.8

[M+Na-2H]-

479.18399

214.4

[M]+

458.20877

216.2

[M]-

458.20987

216.2

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

Nsc687094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe