CID 5746647

98392-53-1

Structural Information

Molecular Formula
C22H28N2O4
SMILES
CO[C@H]1[C@H]2[C@H]3C[C@H](C[C@@]2(O[C@@H](C3=C)O1)OC)NCCC4=CNC5=CC=CC=C54
InChI
InChI=1S/C22H28N2O4/c1-13-17-10-15(11-22(26-3)19(17)21(25-2)27-20(13)28-22)23-9-8-14-12-24-18-7-5-4-6-16(14)18/h4-7,12,15,17,19-21,23-24H,1,8-11H2,2-3H3/t15-,17+,19-,20+,21-,22+/m1/s1
InChIKey
HEJGDXKZIRWMDZ-GRGRNVQASA-N
Compound name
(1S,3S,5R,7R,8R,9R)-N-[2-(1H-indol-3-yl)ethyl]-3,9-dimethoxy-11-methylidene-2,10-dioxatricyclo[5.3.1.03,8]undecan-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.2049 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.21218 182.7
[M+Na]+ 407.19412 186.7
[M-H]- 383.19762 183.9
[M+NH4]+ 402.23872 198.5
[M+K]+ 423.16806 183.7
[M+H-H2O]+ 367.20216 173.5
[M+HCOO]- 429.20310 188.7
[M+CH3COO]- 443.21875 190.1
[M+Na-2H]- 405.17957 189.7
[M]+ 384.20435 186.7
[M]- 384.20545 186.7
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.