CID 3046085

61520-48-7

Structural Information

Molecular Formula
C33H39NO5
SMILES
CCC(=O)OC1=C2C3=C(C[C@@H]4C56[C@]3(CCN4C)[C@@H](O2)[C@](C=C5)([C@H](C6)[C@@](C)(CCC7=CC=CC=C7)O)OC)C=C1
InChI
InChI=1S/C33H39NO5/c1-5-26(35)38-23-12-11-22-19-25-31-15-16-33(37-4,29-32(31,17-18-34(25)3)27(22)28(23)39-29)24(20-31)30(2,36)14-13-21-9-7-6-8-10-21/h6-12,15-16,24-25,29,36H,5,13-14,17-20H2,1-4H3/t24-,25-,29-,30-,31?,32+,33+/m1/s1
InChIKey
MEJRUKNBNCGBBV-DBJLIFBQSA-N
Compound name
[(2S,6R,14R,15S,19R)-19-[(2R)-2-hydroxy-4-phenylbutan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.28284 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.29012 225.7
[M+Na]+ 552.27206 235.7
[M+NH4]+ 547.31666 238.3
[M+K]+ 568.24600 224.2
[M-H]- 528.27556 227.7
[M+Na-2H]- 550.25751 224.7
[M]+ 529.28229 228.4
[M]- 529.28339 228.4
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.