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

literature stripe

Patent stripe

patents stripe