PubChemLite - Cyclolignan deriv. (C25H22O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2[C@@H]3[C@@H]4COC(=O)[C@@H]4[C@H](C2=C1)C5=CC=CC6=C5C3=CC=C6)OC)OC

InChI

InChI=1S/C25H22O5/c1-27-17-10-15-19-13-8-4-6-12-7-5-9-14(18(12)13)20(16-11-30-25(26)22(16)19)21(15)24(29-3)23(17)28-2/h4-10,16,19-20,22H,11H2,1-3H3/t16-,19-,20-,22-/m0/s1

InChIKey

LBEVDNRRKLDHTM-CJFIXGCPSA-N

Compound name

(1S,11R,18R,22S)-13,14,15-trimethoxy-20-oxahexacyclo[9.6.5.12,6.012,17.018,22.010,23]tricosa-2,4,6(23),7,9,12,14,16-octaen-19-one

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]+	403.15401	202.6
[M+Na]+	425.13595	212.8
[M-H]-	401.13945	212.9
[M+NH4]+	420.18055	218.8
[M+K]+	441.10989	210.0
[M+H-H2O]+	385.14399	201.9
[M+HCOO]-	447.14493	213.4
[M+CH3COO]-	461.16058	211.5
[M+Na-2H]-	423.12140	205.7
[M]+	402.14618	207.9
[M]-	402.14728	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.15401

202.6

[M+Na]+

425.13595

212.8

[M-H]-

401.13945

212.9

[M+NH4]+

420.18055

218.8

[M+K]+

441.10989

210.0

[M+H-H2O]+

385.14399

201.9

[M+HCOO]-

447.14493

213.4

[M+CH3COO]-

461.16058

211.5

[M+Na-2H]-

423.12140

205.7

[M]+

402.14618

207.9

[M]-

402.14728

207.9

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

Cyclolignan deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe