CID 499872

Chembl317784

Structural Information

Molecular Formula
C34H47NO7
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H](CN(C[C@H](O5)C)CC6=CC=C(C=C6)OC)O
InChI
InChI=1S/C34H47NO7/c1-20(2)28-12-24-13-32(18-36)27-11-6-21(3)26(27)14-33(24,34(28,32)31(38)39)19-41-30-29(37)17-35(15-22(4)42-30)16-23-7-9-25(40-5)10-8-23/h7-10,12,18,20-22,24,26-27,29-30,37H,6,11,13-17,19H2,1-5H3,(H,38,39)/t21-,22-,24?,26-,27-,29+,30-,32?,33?,34+/m1/s1
InChIKey
LKQWVIHPXOSRRL-HVADELBVSA-N
Compound name
(1R,4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-oxazepan-7-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

581.33527 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.34255 240.6
[M+Na]+ 604.32449 242.8
[M-H]- 580.32799 248.5
[M+NH4]+ 599.36909 253.2
[M+K]+ 620.29843 240.1
[M+H-H2O]+ 564.33253 235.5
[M+HCOO]- 626.33347 243.7
[M+CH3COO]- 640.34912 253.9
[M+Na-2H]- 602.30994 231.6
[M]+ 581.33472 240.2
[M]- 581.33582 240.2
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.