CID 497754

Chembl432865

Structural Information

Molecular Formula
C34H46ClNO6
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)Cl
InChI
InChI=1S/C34H46ClNO6/c1-20(2)28-12-24-13-32(18-37)27-11-6-21(3)26(27)14-33(24,34(28,32)31(38)39)19-41-30-17-36(16-29(40-5)22(4)42-30)15-23-7-9-25(35)10-8-23/h7-10,12,18,20-22,24,26-27,29-30H,6,11,13-17,19H2,1-5H3,(H,38,39)/t21-,22-,24?,26-,27-,29+,30-,32?,33?,34?/m1/s1
InChIKey
ZDBPGHZDVBESHU-YCUWJIIISA-N
Compound name
(4R,5R,8R)-2-[[(2R,6S,7R)-4-[(4-chlorophenyl)methyl]-6-methoxy-7-methyl-1,4-oxazepan-2-yl]oxymethyl]-9-formyl-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

599.3014 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.30868 244.4
[M+Na]+ 622.29062 249.0
[M-H]- 598.29412 253.4
[M+NH4]+ 617.33522 258.1
[M+K]+ 638.26456 244.4
[M+H-H2O]+ 582.29866 238.6
[M+HCOO]- 644.29960 245.1
[M+CH3COO]- 658.31525 249.1
[M+Na-2H]- 620.27607 234.8
[M]+ 599.30085 246.1
[M]- 599.30195 246.1
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.