CID 54692248

(3e,5s)-3-[[(1s,2r,4as,6r,8ar)-1,6-dimethyl-2-[(1e,3e)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-1-yl]-hydroxy-methylene]-5-(hydroxymethyl)-1-methyl-pyrrolidine-2,4-dione

Structural Information

Molecular Formula
C24H33NO4
SMILES
C/C=C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C\3/C(=O)[C@@H](N(C3=O)C)CO)/O)C
InChI
InChI=1S/C24H33NO4/c1-5-6-7-8-17-11-10-16-13-15(2)9-12-18(16)24(17,3)22(28)20-21(27)19(14-26)25(4)23(20)29/h5-8,10-11,15-19,26,28H,9,12-14H2,1-4H3/b6-5+,8-7+,22-20+/t15-,16-,17-,18-,19+,24-/m1/s1
InChIKey
SOOKKFJNKXASBZ-HNRORJDISA-N
Compound name
(3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.24097 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.24825 199.0
[M+Na]+ 422.23019 203.8
[M-H]- 398.23369 201.2
[M+NH4]+ 417.27479 212.7
[M+K]+ 438.20413 196.9
[M+H-H2O]+ 382.23823 193.1
[M+HCOO]- 444.23917 207.9
[M+CH3COO]- 458.25482 221.4
[M+Na-2H]- 420.21564 191.6
[M]+ 399.24042 193.9
[M]- 399.24152 193.9
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.