Strictinin (C27H22O18)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O

InChI

InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27+/m1/s1

InChIKey

FYIJLTSMNXUNLT-CXQFPWCTSA-N

Compound name

[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoate

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]+	635.087876	249.8
[M+Na]+	657.069818	254.0
[M-H]-	633.073324	245.9
[M+NH4]+	652.114423	250.7
[M+K]+	673.043758	244.5
[M+H-H2O]+	617.077860	238.3
[M+HCOO]-	679.078801	252.3
[M+CH3COO]-	693.094451	256.0
[M+Na-2H]-	655.055266	269.0
[M]+	634.08005142	259.3
[M]-	634.08114858	259.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.087876

249.8

[M+Na]+

657.069818

254.0

[M-H]-

633.073324

245.9

[M+NH4]+

652.114423

250.7

[M+K]+

673.043758

244.5

[M+H-H2O]+

617.077860

238.3

[M+HCOO]-

679.078801

252.3

[M+CH3COO]-

693.094451

256.0

[M+Na-2H]-

655.055266

269.0

[M]+

634.08005142

259.3

[M]-

634.08114858

259.3

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

Strictinin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe