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]+ 345.169656 175.2
[M+Na]+ 367.151598 182.8
[M-H]- 343.155104 178.1
[M+NH4]+ 362.196203 188.4
[M+K]+ 383.125538 181.1
[M+H-H2O]+ 327.159640 173.9
[M+HCOO]- 389.160581 191.2
[M+CH3COO]- 403.176231 211.0
[M+Na-2H]- 365.137046 170.8
[M]+ 344.16183142 175.2
[M]- 344.16292858 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.