CID 9929643

Hypothemycin

Structural Information

Molecular Formula
C19H22O8
SMILES
C[C@H]1C/C=C\C(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O
InChI
InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1
InChIKey
SSNQAUBBJYCSMY-KNTMUCJRSA-N
Compound name
(2R,4R,6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

479
Patents

378.13147 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13875 178.6
[M+Na]+ 401.12069 188.7
[M-H]- 377.12419 181.9
[M+NH4]+ 396.16529 181.8
[M+K]+ 417.09463 188.0
[M+H-H2O]+ 361.12873 177.2
[M+HCOO]- 423.12967 189.4
[M+CH3COO]- 437.14532 211.6
[M+Na-2H]- 399.10614 180.1
[M]+ 378.13092 182.4
[M]- 378.13202 182.4
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