CID 16727716

Schembl14101269

Structural Information

Molecular Formula
C28H31NO5
SMILES
CC1CCC2C(C1)C3C=CC(C4C3C2OC5=CC=C(CC6(C7C(C4=O)(O7)C(=O)N6)O)C=C5)C=C
InChI
InChI=1S/C28H31NO5/c1-3-16-7-11-18-20-12-14(2)4-10-19(20)23-22(18)21(16)24(30)28-25(34-28)27(32,29-26(28)31)13-15-5-8-17(33-23)9-6-15/h3,5-9,11,14,16,18-23,25,32H,1,4,10,12-13H2,2H3,(H,29,31)
InChIKey
IACNHKNLBOBPTL-UHFFFAOYSA-N
Compound name
4-ethenyl-21-hydroxy-10-methyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

461.2202 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.22748 186.2
[M+Na]+ 484.20942 188.2
[M-H]- 460.21292 177.6
[M+NH4]+ 479.25402 194.6
[M+K]+ 500.18336 185.9
[M+H-H2O]+ 444.21746 184.8
[M+HCOO]- 506.21840 176.5
[M+CH3COO]- 520.23405 187.9
[M+Na-2H]- 482.19487 186.0
[M]+ 461.21965 186.5
[M]- 461.22075 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.