PubChemLite - Sandoricin (C31H40O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CC2C(=C)C3(C1(C(OC(=O)C3O)C4=COC=C4)C)OC5C2(C(C(C(C5)OC(=O)C)(C)C)CC(=O)OC)C

InChI

InChI=1S/C31H40O11/c1-15-19-11-23(40-17(3)33)30(7)26(18-9-10-38-14-18)41-27(36)25(35)31(15,30)42-22-13-21(39-16(2)32)28(4,5)20(29(19,22)6)12-24(34)37-8/h9-10,14,19-23,25-26,35H,1,11-13H2,2-8H3

InChIKey

FPZCLGWPFTXULY-UHFFFAOYSA-N

Compound name

methyl 2-[5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-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]+	589.26438	224.5
[M+Na]+	611.24632	229.1
[M-H]-	587.24982	231.0
[M+NH4]+	606.29092	235.4
[M+K]+	627.22026	232.6
[M+H-H2O]+	571.25436	220.2
[M+HCOO]-	633.25530	224.1
[M+CH3COO]-	647.27095	261.2
[M+Na-2H]-	609.23177	224.3
[M]+	588.25655	231.8
[M]-	588.25765	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.26438

224.5

[M+Na]+

611.24632

229.1

[M-H]-

587.24982

231.0

[M+NH4]+

606.29092

235.4

[M+K]+

627.22026

232.6

[M+H-H2O]+

571.25436

220.2

[M+HCOO]-

633.25530

224.1

[M+CH3COO]-

647.27095

261.2

[M+Na-2H]-

609.23177

224.3

[M]+

588.25655

231.8

[M]-

588.25765

231.8

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

Sandoricin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe