PubChemLite - Spinosyn b (C40H63NO10)

Structural Information

Molecular Formula

SMILES

CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)NC

InChI

InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3

InChIKey

VESRDXZDAAOUHS-UHFFFAOYSA-N

Compound name

19-ethyl-14-methyl-15-[6-methyl-5-(methylamino)oxan-2-yl]oxy-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

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]+	718.45248	268.2
[M+Na]+	740.43442	265.6
[M-H]-	716.43792	276.6
[M+NH4]+	735.47902	265.3
[M+K]+	756.40836	267.7
[M+H-H2O]+	700.44246	266.4
[M+HCOO]-	762.44340	265.9
[M+CH3COO]-	776.45905	288.4
[M+Na-2H]-	738.41987	253.1
[M]+	717.44465	266.6
[M]-	717.44575	266.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.45248

268.2

[M+Na]+

740.43442

265.6

[M-H]-

716.43792

276.6

[M+NH4]+

735.47902

265.3

[M+K]+

756.40836

267.7

[M+H-H2O]+

700.44246

266.4

[M+HCOO]-

762.44340

265.9

[M+CH3COO]-

776.45905

288.4

[M+Na-2H]-

738.41987

253.1

[M]+

717.44465

266.6

[M]-

717.44575

266.6

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

Spinosyn b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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