CID 497758

Chembl295358

Structural Information

Molecular Formula
C35H49NO7
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CN(C[C@@H]([C@H](O5)C)OC)CC6=CC=C(C=C6)OC
InChI
InChI=1S/C35H49NO7/c1-21(2)29-13-25-14-33(19-37)28-12-7-22(3)27(28)15-34(25,35(29,33)32(38)39)20-42-31-18-36(17-30(41-6)23(4)43-31)16-24-8-10-26(40-5)11-9-24/h8-11,13,19,21-23,25,27-28,30-31H,7,12,14-18,20H2,1-6H3,(H,38,39)/t22-,23-,25?,27-,28-,30+,31-,33?,34?,35?/m1/s1
InChIKey
KXIDXFCGFKMOAM-VVZUIAPHSA-N
Compound name
(4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-methoxy-4-[(4-methoxyphenyl)methyl]-7-methyl-1,4-oxazepan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.3509 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.35818 243.7
[M+Na]+ 618.34012 246.0
[M-H]- 594.34362 252.7
[M+NH4]+ 613.38472 256.4
[M+K]+ 634.31406 243.5
[M+H-H2O]+ 578.34816 238.2
[M+HCOO]- 640.34910 248.0
[M+CH3COO]- 654.36475 258.1
[M+Na-2H]- 616.32557 234.6
[M]+ 595.35035 245.1
[M]- 595.35145 245.1
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.