CID 91819761

(1r,2s,3s,4r,6s,8r,9r,12r)-4-formyl-6-hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid

Structural Information

Molecular Formula
C20H28O5
SMILES
C[C@]1(C[C@H](C[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)O)C=O
InChI
InChI=1S/C20H28O5/c1-11-5-19-6-12(11)3-4-14(19)20(10-22)8-13(23)7-18(2,9-21)16(20)15(19)17(24)25/h9,12-16,22-23H,1,3-8,10H2,2H3,(H,24,25)/t12-,13-,14-,15-,16-,18+,19+,20-/m1/s1
InChIKey
ATMPPYARKPQWNF-OLHXTJCGSA-N
Compound name
(1R,2S,3S,4R,6S,8R,9R,12R)-4-formyl-6-hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

348.19366 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 184.0
[M+Na]+ 371.18288 190.0
[M-H]- 347.18638 184.2
[M+NH4]+ 366.22748 207.7
[M+K]+ 387.15682 183.6
[M+H-H2O]+ 331.19092 181.7
[M+HCOO]- 393.19186 190.8
[M+CH3COO]- 407.20751 208.3
[M+Na-2H]- 369.16833 182.9
[M]+ 348.19311 179.8
[M]- 348.19421 179.8
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.