CID 156963571

Papilioerythrinone

Structural Information

Molecular Formula
C40H52O3
SMILES
CC1=CC(=O)CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(CC2(C)C)O)C)/C)/C)(C)C
InChI
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,35,37,42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
InChIKey
LIMWSSBYWJHLNB-ROKXECAJSA-N
Compound name
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.39166 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.39894 235.1
[M+Na]+ 603.38088 237.2
[M-H]- 579.38438 237.4
[M+NH4]+ 598.42548 242.9
[M+K]+ 619.35482 226.7
[M+H-H2O]+ 563.38892 229.9
[M+HCOO]- 625.38986 242.5
[M+CH3COO]- 639.40551 261.3
[M+Na-2H]- 601.36633 221.3
[M]+ 580.39111 233.2
[M]- 580.39221 233.2
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.