CID 334044

Croton factor f1

Structural Information

Molecular Formula
C38H60O9
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1([C@]4(C)CO)OC(=O)C)O)C
InChI
InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1
InChIKey
DYHBGVHTKOPQDM-SGPTVBMASA-N
Compound name
[(1S,2S,6R,10S,11R,12S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

16
Patents

660.4237 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.43098 246.1
[M+Na]+ 683.41292 248.1
[M-H]- 659.41642 245.7
[M+NH4]+ 678.45752 251.7
[M+K]+ 699.38686 246.5
[M+H-H2O]+ 643.42096 245.5
[M+HCOO]- 705.42190 246.5
[M+CH3COO]- 719.43755 264.7
[M+Na-2H]- 681.39837 241.9
[M]+ 660.42315 256.2
[M]- 660.42425 256.2
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.