CID 18412844

Ns00116698

Structural Information

Molecular Formula
C21H26N2O4
SMILES
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=C(N4)C=CC(=C5)O)O
InChI
InChI=1S/C21H26N2O4/c1-27-21(26)19-14-9-17-20-13(15-8-12(24)3-4-16(15)22-20)6-7-23(17)10-11(14)2-5-18(19)25/h3-4,8,11,14,17-19,22,24-25H,2,5-7,9-10H2,1H3
InChIKey
XKJJSWXADRRQKQ-UHFFFAOYSA-N
Compound name
methyl 7,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

370.18927 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.19655 186.4
[M+Na]+ 393.17849 191.7
[M-H]- 369.18199 185.9
[M+NH4]+ 388.22309 199.5
[M+K]+ 409.15243 185.3
[M+H-H2O]+ 353.18653 178.4
[M+HCOO]- 415.18747 191.5
[M+CH3COO]- 429.20312 193.0
[M+Na-2H]- 391.16394 186.0
[M]+ 370.18872 181.3
[M]- 370.18982 181.3
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