CID 3046087

61520-50-1

Structural Information

Molecular Formula
C37H39NO5
SMILES
C[C@@](CCC1=CC=CC=C1)([C@H]2CC34C=C[C@]2([C@H]5[C@@]36CCN([C@@H]4CC7=C6C(=C(C=C7)OC(=O)C8=CC=CC=C8)O5)C)OC)O
InChI
InChI=1S/C37H39NO5/c1-34(40,17-16-24-10-6-4-7-11-24)28-23-35-18-19-37(28,41-3)33-36(35)20-21-38(2)29(35)22-26-14-15-27(31(43-33)30(26)36)42-32(39)25-12-8-5-9-13-25/h4-15,18-19,28-29,33,40H,16-17,20-23H2,1-3H3/t28-,29-,33-,34-,35?,36+,37+/m1/s1
InChIKey
YGYMXSMKEWUZIT-RPBGVKAVSA-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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.28284 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.29012 228.0
[M+Na]+ 600.27206 227.5
[M-H]- 576.27556 230.9
[M+NH4]+ 595.31666 239.7
[M+K]+ 616.24600 223.5
[M+H-H2O]+ 560.28010 209.9
[M+HCOO]- 622.28104 223.8
[M+CH3COO]- 636.29669 229.8
[M+Na-2H]- 598.25751 231.8
[M]+ 577.28229 230.5
[M]- 577.28339 230.5
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.