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]+ 385.212176 182.7
[M+Na]+ 407.194118 186.7
[M-H]- 383.197624 183.9
[M+NH4]+ 402.238723 198.5
[M+K]+ 423.168058 183.7
[M+H-H2O]+ 367.202160 173.5
[M+HCOO]- 429.203101 188.7
[M+CH3COO]- 443.218751 190.1
[M+Na-2H]- 405.179566 189.7
[M]+ 384.20435142 186.7
[M]- 384.20544858 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.