CID 3062044

80161-79-1

Structural Information

Molecular Formula
C29H43N3O4
SMILES
CCN(CC)CCOC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@H]3C4C(CCN3C2)C5=C(N4C)C=C(C(=C5)C)OC)C
InChI
InChI=1S/C29H43N3O4/c1-7-31(8-2)11-12-35-29(33)24-17-36-19(4)23-16-32-10-9-20-22-13-18(3)27(34-6)15-25(22)30(5)28(20)26(32)14-21(23)24/h13,15,17,19-21,23,26,28H,7-12,14,16H2,1-6H3/t19-,20?,21-,23+,26-,28?/m0/s1
InChIKey
KRKGZBKQFQGXJM-ADFMPZBOSA-N
Compound name
2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.32535 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.33263 227.7
[M+Na]+ 520.31457 237.1
[M+NH4]+ 515.35917 234.2
[M+K]+ 536.28851 232.0
[M-H]- 496.31807 231.2
[M+Na-2H]- 518.30002 224.0
[M]+ 497.32480 229.8
[M]- 497.32590 229.8
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.