PubChemLite - 1-acetoxy-1,2-dihydroobacunoic acid (C28H36O10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC(CC(=O)O)C1(C2CCC3(C(OC(=O)C4C3(C2(C(=O)CC1C(C)(C)O)C)O4)C5=COC=C5)C)C

InChI

InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)

InChIKey

ZIKZPLSIAVHITA-UHFFFAOYSA-N

Compound name

3-acetyloxy-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic 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	211.0
[M+Na]+	555.22005	216.7
[M-H]-	531.22355	218.5
[M+NH4]+	550.26465	218.3
[M+K]+	571.19399	221.1
[M+H-H2O]+	515.22809	210.2
[M+HCOO]-	577.22903	210.1
[M+CH3COO]-	591.24468	246.7
[M+Na-2H]-	553.20550	214.6
[M]+	532.23028	220.6
[M]-	532.23138	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.23811

211.0

[M+Na]+

555.22005

216.7

[M-H]-

531.22355

218.5

[M+NH4]+

550.26465

218.3

[M+K]+

571.19399

221.1

[M+H-H2O]+

515.22809

210.2

[M+HCOO]-

577.22903

210.1

[M+CH3COO]-

591.24468

246.7

[M+Na-2H]-

553.20550

214.6

[M]+

532.23028

220.6

[M]-

532.23138

220.6

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

1-acetoxy-1,2-dihydroobacunoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe