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]+ 324.21694 178.2
[M+Na]+ 346.19888 179.3
[M-H]- 322.20238 181.5
[M+NH4]+ 341.24348 193.3
[M+K]+ 362.17282 178.4
[M+H-H2O]+ 306.20692 170.9
[M+HCOO]- 368.20786 193.1
[M+CH3COO]- 382.22351 214.0
[M+Na-2H]- 344.18433 176.1
[M]+ 323.20911 176.3
[M]- 323.21021 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.