CID 137647069

Klyflaccisteroid k

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]+ 489.357476 207.4
[M+Na]+ 511.339418 210.5
[M-H]- 487.342924 209.5
[M+NH4]+ 506.384023 221.4
[M+K]+ 527.313358 211.0
[M+H-H2O]+ 471.347460 202.8
[M+HCOO]- 533.348401 201.2
[M+CH3COO]- 547.364051 212.0
[M+Na-2H]- 509.324866 208.1
[M]+ 488.34965142 213.6
[M]- 488.35074858 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.