CID 6441082

Xanthoascin

Structural Information

Molecular Formula
C23H20N2O2
SMILES
CC1(CCC2=C(O1)C=CC(=C2)/C=C(/C(=C/C3=CC=C(C=C3)O)/[N+]#[C-])\[N+]#[C-])C
InChI
InChI=1S/C23H20N2O2/c1-23(2)12-11-18-13-17(7-10-22(18)27-23)15-21(25-4)20(24-3)14-16-5-8-19(26)9-6-16/h5-10,13-15,26H,11-12H2,1-2H3/b20-14-,21-15-
InChIKey
ONZXHWTZPHRYLC-SIBCGJTDSA-N
Compound name
4-[(1Z,3Z)-4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2,3-diisocyanobuta-1,3-dienyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

356.15247 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.159746 209.6
[M+Na]+ 379.141688 218.0
[M-H]- 355.145194 211.3
[M+NH4]+ 374.186293 216.6
[M+K]+ 395.115628 200.7
[M+H-H2O]+ 339.149730 199.8
[M+HCOO]- 401.150671 214.3
[M+CH3COO]- 415.166321 222.2
[M+Na-2H]- 377.127136 208.1
[M]+ 356.15192142 195.3
[M]- 356.15301858 195.3
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

patents stripe