CID 6480208

Emericolin b

Structural Information

Molecular Formula
C25H40O2
SMILES
C[C@H]1C[C@H]([C@@H]/2[C@H]1C[C@]3(CC[C@@]4(CC[C@@H]([C@H]4[C@@H]3C/C=C2/CO)C(=C)C)C)C)O
InChI
InChI=1S/C25H40O2/c1-15(2)18-8-9-24(4)10-11-25(5)13-19-16(3)12-21(27)22(19)17(14-26)6-7-20(25)23(18)24/h6,16,18-23,26-27H,1,7-14H2,2-5H3/b17-6-/t16-,18+,19-,20-,21+,22-,23-,24-,25+/m0/s1
InChIKey
GFUBBDUOFRQHPV-BJZYOKJQSA-N
Compound name
(1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

372.30283 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.31011 210.3
[M+Na]+ 395.29205 213.8
[M-H]- 371.29555 211.2
[M+NH4]+ 390.33665 219.6
[M+K]+ 411.26599 210.9
[M+H-H2O]+ 355.30009 206.5
[M+HCOO]- 417.30103 212.3
[M+CH3COO]- 431.31668 211.0
[M+Na-2H]- 393.27750 201.9
[M]+ 372.30228 206.6
[M]- 372.30338 206.6
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.