CID 165415548

Flavunoidine

Structural Information

Molecular Formula
C30H53N3O3
SMILES
CC1CCC2C13CC4C(C2(OC4(CC3OC(=O)[C@@H]5CCC(CN5)(C)C)C)C)NCCCCCN(C)C
InChI
InChI=1S/C30H53N3O3/c1-20-11-12-23-29(5)25(31-15-9-8-10-16-33(6)7)21-17-30(20,23)24(18-28(21,4)36-29)35-26(34)22-13-14-27(2,3)19-32-22/h20-25,31-32H,8-19H2,1-7H3/t20?,21?,22-,23?,24?,25?,28?,29?,30?/m0/s1
InChIKey
ANNRITYMAUJQPW-OFBHBXPESA-N
Compound name
[7-[5-(dimethylamino)pentylamino]-2,6,9-trimethyl-13-oxatetracyclo[6.3.1.16,9.01,5]tridecan-11-yl] (2S)-5,5-dimethylpiperidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.4087 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.41598 220.8
[M+Na]+ 526.39792 220.9
[M-H]- 502.40142 222.2
[M+NH4]+ 521.44252 239.0
[M+K]+ 542.37186 217.2
[M+H-H2O]+ 486.40596 213.7
[M+HCOO]- 548.40690 223.4
[M+CH3COO]- 562.42255 252.5
[M+Na-2H]- 524.38337 217.7
[M]+ 503.40815 219.7
[M]- 503.40925 219.7
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.