CID 54720469

Pf 1018

Structural Information

Molecular Formula
C28H35NO3
SMILES
C[C@H]1/C(=C\[C@@]2(C=C([C@H]3[C@]1(C=C([C@@H]3[C@H]2/C=C/C(=C\4/C(=O)C5CCCN5C4=O)/O)C)C)C)C)/C
InChI
InChI=1S/C28H35NO3/c1-15-12-27(5)13-17(3)24-22(16(2)14-28(24,6)18(15)4)19(27)9-10-21(30)23-25(31)20-8-7-11-29(20)26(23)32/h9-10,12-14,18-20,22,24,30H,7-8,11H2,1-6H3/b10-9+,15-12-,23-21+/t18-,19+,20?,22+,24+,27+,28-/m0/s1
InChIKey
WDPIULZTNJKEMP-GNSLTYSXSA-N
Compound name
(2E)-2-[(E)-3-[(1R,4S,5S,6Z,8R,11S,12R)-2,4,5,6,8,10-hexamethyl-12-tricyclo[6.3.1.04,11]dodeca-2,6,9-trienyl]-1-hydroxyprop-2-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

433.2617 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.26898 184.8
[M+Na]+ 456.25092 184.8
[M+NH4]+ 451.29552 184.7
[M+K]+ 472.22486 183.9
[M-H]- 432.25442 184.7
[M+Na-2H]- 454.23637 183.7
[M]+ 433.26115 184.8
[M]- 433.26225 184.8
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.