CID 3046081

61520-44-3

Structural Information

Molecular Formula
C34H43NO4
SMILES
CCCC[C@](C)([C@H]1CC23C=C[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OCCC7=CC=CC=C7)O4)C)OC)O
InChI
InChI=1S/C34H43NO4/c1-5-6-15-31(2,36)26-22-32-16-17-34(26,37-4)30-33(32)18-19-35(3)27(32)21-24-12-13-25(29(39-30)28(24)33)38-20-14-23-10-8-7-9-11-23/h7-13,16-17,26-27,30,36H,5-6,14-15,18-22H2,1-4H3/t26-,27-,30-,31-,32?,33+,34+/m1/s1
InChIKey
UXTXIVFPNFKJSC-NYWRNIHRSA-N
Compound name
(2R)-2-[(2S,6R,14R,15S,16R)-15-methoxy-5-methyl-11-(2-phenylethoxy)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]hexan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.3192 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.32648 224.9
[M+Na]+ 552.30842 225.2
[M-H]- 528.31192 224.9
[M+NH4]+ 547.35302 239.7
[M+K]+ 568.28236 220.0
[M+H-H2O]+ 512.31646 208.9
[M+HCOO]- 574.31740 221.2
[M+CH3COO]- 588.33305 227.3
[M+Na-2H]- 550.29387 228.9
[M]+ 529.31865 229.2
[M]- 529.31975 229.2
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.