PubChemLite - Nsc266493 (C27H36O11)

Structural Information

Molecular Formula

SMILES

CCC(C)(C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C)OC(=O)C

InChI

InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3

InChIKey

FXMIXHYJCNZLFE-UHFFFAOYSA-N

Compound name

(12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl) 2-acetyloxy-2-methylbutanoate

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]+	537.23305	215.1
[M+Na]+	559.21499	218.9
[M-H]-	535.21849	216.6
[M+NH4]+	554.25959	227.1
[M+K]+	575.18893	221.0
[M+H-H2O]+	519.22303	212.3
[M+HCOO]-	581.22397	212.1
[M+CH3COO]-	595.23962	249.9
[M+Na-2H]-	557.20044	217.4
[M]+	536.22522	220.0
[M]-	536.22632	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.23305

215.1

[M+Na]+

559.21499

218.9

[M-H]-

535.21849

216.6

[M+NH4]+

554.25959

227.1

[M+K]+

575.18893

221.0

[M+H-H2O]+

519.22303

212.3

[M+HCOO]-

581.22397

212.1

[M+CH3COO]-

595.23962

249.9

[M+Na-2H]-

557.20044

217.4

[M]+

536.22522

220.0

[M]-

536.22632

220.0

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

Nsc266493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe