CID 499874

Chembl410839

Structural Information

Molecular Formula
C31H43NO6S
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=CS6)O
InChI
InChI=1S/C31H43NO6S/c1-18(2)25-10-21-11-29(16-33)24-8-7-19(3)23(24)12-30(21,31(25,29)28(35)36)17-37-27-26(34)15-32(13-20(4)38-27)14-22-6-5-9-39-22/h5-6,9-10,16,18-21,23-24,26-27,34H,7-8,11-15,17H2,1-4H3,(H,35,36)/t19-,20-,21?,23-,24-,26+,27-,29?,30?,31+/m1/s1
InChIKey
XKOJSNSYYZNIBO-NRBWTFABSA-N
Compound name
(1R,4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(thiophen-2-ylmethyl)-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

557.2811 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.28838 234.5
[M+Na]+ 580.27032 237.0
[M-H]- 556.27382 242.7
[M+NH4]+ 575.31492 250.3
[M+K]+ 596.24426 234.2
[M+H-H2O]+ 540.27836 232.9
[M+HCOO]- 602.27930 235.8
[M+CH3COO]- 616.29495 239.3
[M+Na-2H]- 578.25577 225.2
[M]+ 557.28055 235.9
[M]- 557.28165 235.9
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.