PubChemLite - Daphnetoxin, 12-(benzoyloxy)-1,2-dihydro-, (12-beta)- (C34H36O10)

Structural Information

Molecular Formula

SMILES

CC1CC2C34C(C(C5(C(C3C6C(O6)(C(C2(C1=O)O)O)CO)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C

InChI

InChI=1S/C34H36O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-14,18-19,22-23,25-27,29,35,38-39H,1,15-16H2,2-4H3

InChIKey

PDCNPZNDXUXVKI-UHFFFAOYSA-N

Compound name

[6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl] benzoate

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]+	605.23811	216.4
[M+Na]+	627.22005	223.3
[M-H]-	603.22355	226.5
[M+NH4]+	622.26465	224.2
[M+K]+	643.19399	225.9
[M+H-H2O]+	587.22809	213.0
[M+HCOO]-	649.22903	211.8
[M+CH3COO]-	663.24468	221.9
[M+Na-2H]-	625.20550	218.1
[M]+	604.23028	223.6
[M]-	604.23138	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.23811

216.4

[M+Na]+

627.22005

223.3

[M-H]-

603.22355

226.5

[M+NH4]+

622.26465

224.2

[M+K]+

643.19399

225.9

[M+H-H2O]+

587.22809

213.0

[M+HCOO]-

649.22903

211.8

[M+CH3COO]-

663.24468

221.9

[M+Na-2H]-

625.20550

218.1

[M]+

604.23028

223.6

[M]-

604.23138

223.6

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

Daphnetoxin, 12-(benzoyloxy)-1,2-dihydro-, (12-beta)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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