PubChemLite - 9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (C27H36O9)

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

InChI

InChI=1S/C27H36O9/c1-12(2)17-7-14-8-24(10-28)16-6-5-13(3)15(16)9-25(14,26(17,24)23(30)31)11-33-27-21(29)19-18(32-4)20(35-27)22(34-19)36-27/h7,10,12-16,18-22,29H,5-6,8-9,11H2,1-4H3,(H,30,31)

InChIKey

NPDHWZIIOIVKIA-UHFFFAOYSA-N

Compound name

9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-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]+	505.24321	195.5
[M+Na]+	527.22515	197.9
[M-H]-	503.22865	196.4
[M+NH4]+	522.26975	218.7
[M+K]+	543.19909	195.9
[M+H-H2O]+	487.23319	197.0
[M+HCOO]-	549.23413	191.9
[M+CH3COO]-	563.24978	201.3
[M+Na-2H]-	525.21060	194.3
[M]+	504.23538	205.7
[M]-	504.23648	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.24321

195.5

[M+Na]+

527.22515

197.9

[M-H]-

503.22865

196.4

[M+NH4]+

522.26975

218.7

[M+K]+

543.19909

195.9

[M+H-H2O]+

487.23319

197.0

[M+HCOO]-

549.23413

191.9

[M+CH3COO]-

563.24978

201.3

[M+Na-2H]-

525.21060

194.3

[M]+

504.23538

205.7

[M]-

504.23648

205.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe