CID 137647069

Chembl4085312

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@@H]([C@H]1CC[C@H]([C@]1(C)CCO)[C@@]23C=C[C@]4(C[C@H](CC[C@@]4(C2=O)C)O)OO3)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C30H48O5/c1-18(2)20(4)27(6)17-23(27)19(3)22-8-9-24(26(22,5)14-15-31)30-13-12-29(34-35-30)16-21(32)10-11-28(29,7)25(30)33/h12-13,18-24,31-32H,8-11,14-17H2,1-7H3/t19-,20+,21-,22+,23+,24+,26+,27+,28+,29+,30-/m0/s1
InChIKey
PYCSWFKPEPDESO-WXQDRBBESA-N
Compound name
(1S,3S,6S,8S)-3-hydroxy-8-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-6-methyl-9,10-dioxatricyclo[6.2.2.01,6]dodec-11-en-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.3502 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.35748 207.4
[M+Na]+ 511.33942 210.5
[M-H]- 487.34292 209.5
[M+NH4]+ 506.38402 221.4
[M+K]+ 527.31336 211.0
[M+H-H2O]+ 471.34746 202.8
[M+HCOO]- 533.34840 201.2
[M+CH3COO]- 547.36405 212.0
[M+Na-2H]- 509.32487 208.1
[M]+ 488.34965 213.6
[M]- 488.35075 213.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.