CID 171119614

Clakrefielin a

Structural Information

Molecular Formula
C24H38O6
SMILES
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@](CC(=O)[C@@H]3[C@H]([C@H]1O2)[C@H](CC=C3C)C(C)CO)(C)O)C
InChI
InChI=1S/C24H38O6/c1-6-7-19(27)30-24(5)11-10-18-23(4,28)12-17(26)20-14(2)8-9-16(15(3)13-25)21(20)22(24)29-18/h8,15-16,18,20-22,25,28H,6-7,9-13H2,1-5H3/t15?,16-,18-,20-,21-,22-,23+,24-/m1/s1
InChIKey
DVLTVWYLBGCEST-CCQKMTPOSA-N
Compound name
[(1R,2R,3R,7R,10S,11R,14R)-10-hydroxy-3-(1-hydroxypropan-2-yl)-6,10,14-trimethyl-8-oxo-15-oxatricyclo[9.3.1.02,7]pentadec-5-en-14-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.26685 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27413 204.7
[M+Na]+ 445.25607 207.9
[M-H]- 421.25957 204.7
[M+NH4]+ 440.30067 210.9
[M+K]+ 461.23001 207.5
[M+H-H2O]+ 405.26411 200.6
[M+HCOO]- 467.26505 206.0
[M+CH3COO]- 481.28070 241.9
[M+Na-2H]- 443.24152 199.2
[M]+ 422.26630 204.2
[M]- 422.26740 204.2
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.