CID 3046082

61520-45-4

Structural Information

Molecular Formula
C35H45NO4
SMILES
CC(C)CC[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/C35H45NO4/c1-23(2)13-15-32(3,37)27-22-33-16-17-35(27,38-5)31-34(33)18-19-36(4)28(33)21-25-11-12-26(30(40-31)29(25)34)39-20-14-24-9-7-6-8-10-24/h6-12,16-17,23,27-28,31,37H,13-15,18-22H2,1-5H3/t27-,28-,31-,32-,33?,34+,35+/m1/s1
InChIKey
PGHHHPSGDOSKJV-QVFYTRFKSA-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]-5-methylhexan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.33484 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.34212 229.3
[M+Na]+ 566.32406 228.7
[M-H]- 542.32756 229.0
[M+NH4]+ 561.36866 243.4
[M+K]+ 582.29800 224.1
[M+H-H2O]+ 526.33210 213.7
[M+HCOO]- 588.33304 224.2
[M+CH3COO]- 602.34869 231.1
[M+Na-2H]- 564.30951 231.9
[M]+ 543.33429 233.3
[M]- 543.33539 233.3
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.