CID 165551

Retusamine

Structural Information

Molecular Formula
C19H26NO7
SMILES
CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)C
InChI
InChI=1S/C19H26NO7/c1-5-18-11(2)17(3,27-16(18)23)14(21)25-10-12-6-8-20(4)9-7-13(19(12,20)24)26-15(18)22/h6,11,13,24H,5,7-10H2,1-4H3/q+1
InChIKey
ZNDNHSZHGPQSBN-UHFFFAOYSA-N
Compound name
4-ethyl-17-hydroxy-7,14,18-trimethyl-2,6,9-trioxa-14-azoniatetracyclo[9.5.1.14,7.014,17]octadec-11-ene-3,5,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

380.17093 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17821 172.5
[M+Na]+ 403.16015 182.1
[M-H]- 379.16365 174.6
[M+NH4]+ 398.20475 192.6
[M+K]+ 419.13409 176.8
[M+H-H2O]+ 363.16819 177.9
[M+HCOO]- 425.16913 180.8
[M+CH3COO]- 439.18478 205.2
[M+Na-2H]- 401.14560 179.1
[M]+ 380.17038 174.9
[M]- 380.17148 174.9
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

patents stripe