CID 3046084

61520-47-6

Structural Information

Molecular Formula
C32H37NO5
SMILES
CC(=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/C32H37NO5/c1-20(34)37-23-11-10-22-18-25-30-14-15-32(36-4,28-31(30,16-17-33(25)3)26(22)27(23)38-28)24(19-30)29(2,35)13-12-21-8-6-5-7-9-21/h5-11,14-15,24-25,28,35H,12-13,16-19H2,1-4H3/t24-,25-,28-,29-,30?,31+,32+/m1/s1
InChIKey
JJXDFLRGTAASQI-CWIBOWFUSA-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.26715 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.27443 218.1
[M+Na]+ 538.25637 219.0
[M-H]- 514.25987 218.6
[M+NH4]+ 533.30097 233.4
[M+K]+ 554.23031 215.2
[M+H-H2O]+ 498.26441 203.3
[M+HCOO]- 560.26535 214.4
[M+CH3COO]- 574.28100 221.2
[M+Na-2H]- 536.24182 222.9
[M]+ 515.26660 222.3
[M]- 515.26770 222.3
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.