CID 75368727

Ncgc00380319-01

Structural Information

Molecular Formula
C22H33NO5
SMILES
CC(C)C(C(=O)OC1CCC(C2C1(C3COC(=O)C3=CC2)C)(C)C)NC(=O)C
InChI
InChI=1S/C22H33NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h7,12,15-18H,8-11H2,1-6H3,(H,23,24)
InChIKey
HZCZALMQVYCUGC-UHFFFAOYSA-N
Compound name
(6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl) 2-acetamido-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

391.23587 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.243146 193.1
[M+Na]+ 414.225088 196.7
[M-H]- 390.228594 197.3
[M+NH4]+ 409.269693 210.5
[M+K]+ 430.199028 196.1
[M+H-H2O]+ 374.233130 188.9
[M+HCOO]- 436.234071 203.5
[M+CH3COO]- 450.249721 226.8
[M+Na-2H]- 412.210536 190.8
[M]+ 391.23532142 193.4
[M]- 391.23641858 193.4
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.