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 222.2
[M+Na]+ 552.27206 222.6
[M-H]- 528.27556 222.4
[M+NH4]+ 547.31666 236.9
[M+K]+ 568.24600 218.7
[M+H-H2O]+ 512.28010 207.2
[M+HCOO]- 574.28104 218.1
[M+CH3COO]- 588.29669 224.9
[M+Na-2H]- 550.25751 226.5
[M]+ 529.28229 226.6
[M]- 529.28339 226.6
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.