CID 156908041

79515-13-2

Structural Information

Molecular Formula
C20H26O6
SMILES
C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)[C@H]4O)C(=O)O)C=O)C(=O)O
InChI
InChI=1S/C20H26O6/c1-10-11-4-5-12-19(9-21)7-3-6-18(2,17(25)26)14(19)13(16(23)24)20(12,8-11)15(10)22/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13-,14-,15-,18-,19-,20-/m1/s1
InChIKey
XIYAYYIGCSWTQO-UJDYUOFOSA-N
Compound name
(1R,2S,3S,4R,8R,9R,12R,14R)-8-formyl-14-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
Patents

362.17294 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.180216 185.0
[M+Na]+ 385.162158 190.6
[M-H]- 361.165664 185.1
[M+NH4]+ 380.206763 207.8
[M+K]+ 401.136098 185.2
[M+H-H2O]+ 345.170200 183.3
[M+HCOO]- 407.171141 191.0
[M+CH3COO]- 421.186791 211.0
[M+Na-2H]- 383.147606 183.4
[M]+ 362.17239142 181.1
[M]- 362.17348858 181.1
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.