CID 14630495

Tuberosin

Structural Information

Molecular Formula

C₂₀H₁₈O₅

SMILES

CC1(C=CC2=CC3=C(C=C2O1)OC4C3(COC5=C4C=CC(=C5)O)O)C

InChI

InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3

InChIKey

ZBTYHECJEINCMD-UHFFFAOYSA-N

Compound name

7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 88
Patents: 338.11542 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

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]+	339.122696	175.0
[M+Na]+	361.104638	185.8
[M-H]-	337.108144	182.2
[M+NH4]+	356.149243	193.3
[M+K]+	377.078578	183.9
[M+H-H2O]+	321.112680	168.2
[M+HCOO]-	383.113621	185.9
[M+CH3COO]-	397.129271	186.4
[M+Na-2H]-	359.090086	182.9
[M]+	338.11487142	178.4
[M]-	338.11596858	178.4

Literature stripe

literature stripe

Patent stripe

patents stripe