CID 6540450

16700-11-1

Structural Information

Molecular Formula
C18H29NO4
SMILES
CC(=O)O[C@H]1CCC2C/C(=C/C(=O)OCCN(C)C)/CCC2C1
InChI
InChI=1S/C18H29NO4/c1-13(20)23-17-7-6-15-10-14(4-5-16(15)12-17)11-18(21)22-9-8-19(2)3/h11,15-17H,4-10,12H2,1-3H3/b14-11+/t15?,16?,17-/m0/s1
InChIKey
CAAJQOXWAVAKRL-HMXJURRTSA-N
Compound name
2-(dimethylamino)ethyl (2E)-2-[(6S)-6-acetyloxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.20966 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.216936 178.2
[M+Na]+ 346.198878 179.3
[M-H]- 322.202384 181.5
[M+NH4]+ 341.243483 193.3
[M+K]+ 362.172818 178.4
[M+H-H2O]+ 306.206920 170.9
[M+HCOO]- 368.207861 193.1
[M+CH3COO]- 382.223511 214.0
[M+Na-2H]- 344.184326 176.1
[M]+ 323.20911142 176.3
[M]- 323.21020858 176.3
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.