CID 442222

Eschscholtzidine

Structural Information

Molecular Formula
C20H21NO4
SMILES
CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4
InChI
InChI=1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/t15-,16-/m0/s1
InChIKey
YTZIQRTXKBDFKM-HOTGVXAUSA-N
Compound name
(1S,12S)-15,16-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

339.14706 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.154336 177.3
[M+Na]+ 362.136278 186.2
[M-H]- 338.139784 182.8
[M+NH4]+ 357.180883 193.5
[M+K]+ 378.110218 183.9
[M+H-H2O]+ 322.144320 169.3
[M+HCOO]- 384.145261 188.8
[M+CH3COO]- 398.160911 187.9
[M+Na-2H]- 360.121726 182.0
[M]+ 339.14651142 182.1
[M]- 339.14760858 182.1
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

patents stripe