PubChemLite - Be31405 (C28H36O10)

Structural Information

Molecular Formula

SMILES

CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC56C(C7C(C(O5)C(O7)O6)OC(=O)C)O

InChI

InChI=1S/C28H36O10/c1-12(2)18-7-15-8-25(10-29)17-6-5-13(3)16(17)9-26(15,27(18,25)24(32)33)11-34-28-22(31)20-19(35-14(4)30)21(37-28)23(36-20)38-28/h7,10,12-13,15-17,19-23,31H,5-6,8-9,11H2,1-4H3,(H,32,33)

InChIKey

ULHRLJDDVCQHQE-UHFFFAOYSA-N

Compound name

2-[(8-acetyloxy-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

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]+	533.23811	201.0
[M+Na]+	555.22005	202.4
[M-H]-	531.22355	201.6
[M+NH4]+	550.26465	222.9
[M+K]+	571.19399	201.3
[M+H-H2O]+	515.22809	203.5
[M+HCOO]-	577.22903	196.3
[M+CH3COO]-	591.24468	206.1
[M+Na-2H]-	553.20550	199.5
[M]+	532.23028	211.6
[M]-	532.23138	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.23811

201.0

[M+Na]+

555.22005

202.4

[M-H]-

531.22355

201.6

[M+NH4]+

550.26465

222.9

[M+K]+

571.19399

201.3

[M+H-H2O]+

515.22809

203.5

[M+HCOO]-

577.22903

196.3

[M+CH3COO]-

591.24468

206.1

[M+Na-2H]-

553.20550

199.5

[M]+

532.23028

211.6

[M]-

532.23138

211.6

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

Be31405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe