CID 21778721

[(2s,4r,4as,6s,8as)-6-chloro-4-[(2e)-2-(2,5-dioxopyrrolidin-3-ylidene)ethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1h-naphthalen-2-yl] acetate

Structural Information

Molecular Formula
C22H30ClNO4
SMILES
CC(=O)O[C@H]1C[C@@H]2[C@](C[C@H](CC2(C)C)Cl)([C@H](C1=C)C/C=C/3\CC(=O)NC3=O)C
InChI
InChI=1S/C22H30ClNO4/c1-12-16(7-6-14-8-19(26)24-20(14)27)22(5)11-15(23)10-21(3,4)18(22)9-17(12)28-13(2)25/h6,15-18H,1,7-11H2,2-5H3,(H,24,26,27)/b14-6+/t15-,16-,17-,18-,22+/m0/s1
InChIKey
LNPKRCWKHZHXIZ-KEBMHNAESA-N
Compound name
[(2S,4R,4aS,6S,8aS)-6-chloro-4-[(2E)-2-(2,5-dioxopyrrolidin-3-ylidene)ethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.18634 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19362 194.4
[M+Na]+ 430.17556 201.3
[M-H]- 406.17906 198.1
[M+NH4]+ 425.22016 211.3
[M+K]+ 446.14950 194.3
[M+H-H2O]+ 390.18360 190.1
[M+HCOO]- 452.18454 199.7
[M+CH3COO]- 466.20019 221.8
[M+Na-2H]- 428.16101 188.7
[M]+ 407.18579 191.6
[M]- 407.18689 191.6
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.