CID 131752038

3-dehydronobilin

Structural Information

Molecular Formula
C20H24O5
SMILES
C/C=C(/C)\C(=O)OC1C/C(=C/CC(=O)/C(=C/C2C1C(=C)C(=O)O2)/C)/C
InChI
InChI=1S/C20H24O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,16-18H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+
InChIKey
FKDIIXZIKCNXAT-QLDBJWRKSA-N
Compound name
[(6E,10E)-6,10-dimethyl-3-methylidene-2,9-dioxo-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

344.16238 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16966 175.2
[M+Na]+ 367.15160 182.8
[M-H]- 343.15510 178.1
[M+NH4]+ 362.19620 188.4
[M+K]+ 383.12554 181.1
[M+H-H2O]+ 327.15964 173.9
[M+HCOO]- 389.16058 191.2
[M+CH3COO]- 403.17623 211.0
[M+Na-2H]- 365.13705 170.8
[M]+ 344.16183 175.2
[M]- 344.16293 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.