CID 171119586

Ceratoxanthone

Structural Information

Molecular Formula
C40H56O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(/C=C/CC(C)C)O)/C)/C
InChI
InChI=1S/C40H56O2/c1-31(2)17-15-30-40(10,42)38(41)28-26-35(6)23-14-21-33(4)19-12-11-18-32(3)20-13-22-34(5)25-27-37-36(7)24-16-29-39(37,8)9/h11-15,18-23,25-28,30-31,42H,16-17,24,29H2,1-10H3/b12-11+,20-13+,21-14+,27-25+,28-26+,30-15+,32-18+,33-19+,34-22+,35-23+
InChIKey
TUURKEFQPJTKEV-OXPDWPRKSA-N
Compound name
(4E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,8,10,12,14,16,18,20,22,24-decaen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.42804 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.43532 229.0
[M+Na]+ 591.41726 243.0
[M-H]- 567.42076 229.0
[M+NH4]+ 586.46186 239.5
[M+K]+ 607.39120 243.3
[M+H-H2O]+ 551.42530 237.8
[M+HCOO]- 613.42624 236.7
[M+CH3COO]- 627.44189 257.0
[M+Na-2H]- 589.40271 221.3
[M]+ 568.42749 228.6
[M]- 568.42859 228.6
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.