CID 101316921

Anhydrocinnzeylanine

Structural Information

Molecular Formula
C22H32O7
SMILES
C[C@H]1CC[C@@]2([C@@]3(CC(=O)O[C@@]2([C@@H]1OC(=O)C)[C@@]4([C@]3(CC(=C4C)C(C)C)O)O)C)O
InChI
InChI=1S/C22H32O7/c1-11(2)15-9-20(26)18(6)10-16(24)29-22(21(20,27)13(15)4)17(28-14(5)23)12(3)7-8-19(18,22)25/h11-12,17,25-27H,7-10H2,1-6H3/t12-,17+,18-,19-,20+,21+,22+/m0/s1
InChIKey
UEXGXCDLLOHGAS-HKSIISMGSA-N
Compound name
[(1R,2R,6R,7R,8S,11S,12R)-2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

408.2148 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.22208 187.8
[M+Na]+ 431.20402 196.2
[M-H]- 407.20752 190.7
[M+NH4]+ 426.24862 211.5
[M+K]+ 447.17796 193.8
[M+H-H2O]+ 391.21206 187.6
[M+HCOO]- 453.21300 194.3
[M+CH3COO]- 467.22865 220.6
[M+Na-2H]- 429.18947 189.9
[M]+ 408.21425 190.8
[M]- 408.21535 190.8
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.