CID 422682

(s)-nandigerine

Structural Information

Molecular Formula
C18H17NO4
SMILES
COC1=C(C=CC2=C1C3=C4C(C2)NCCC4=CC5=C3OCO5)O
InChI
InChI=1S/C18H17NO4/c1-21-17-12(20)3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17/h2-3,7,11,19-20H,4-6,8H2,1H3
InChIKey
CFUKKPQRQGCLAT-UHFFFAOYSA-N
Compound name
18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

311.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12303 166.8
[M+Na]+ 334.10497 174.8
[M-H]- 310.10847 170.5
[M+NH4]+ 329.14957 182.3
[M+K]+ 350.07891 171.5
[M+H-H2O]+ 294.11301 159.6
[M+HCOO]- 356.11395 176.7
[M+CH3COO]- 370.12960 177.0
[M+Na-2H]- 332.09042 172.4
[M]+ 311.11520 167.5
[M]- 311.11630 167.5
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