CID 10134240

Anastatin a

Structural Information

Molecular Formula
C21H14O7
SMILES
C1[C@H](OC2=C(C1=O)C(=C3C4=CC(=C(C=C4OC3=C2)O)O)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C21H14O7/c22-10-3-1-9(2-4-10)15-7-14(25)20-18(27-15)8-17-19(21(20)26)11-5-12(23)13(24)6-16(11)28-17/h1-6,8,15,22-24,26H,7H2/t15-/m0/s1
InChIKey
DBSPNTHFWOUQFX-HNNXBMFYSA-N
Compound name
(2S)-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-[1]benzofuro[3,2-g]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

378.07394 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.08122 182.8
[M+Na]+ 401.06316 193.7
[M-H]- 377.06666 190.4
[M+NH4]+ 396.10776 194.6
[M+K]+ 417.03710 190.8
[M+H-H2O]+ 361.07120 176.2
[M+HCOO]- 423.07214 196.2
[M+CH3COO]- 437.08779 193.6
[M+Na-2H]- 399.04861 186.8
[M]+ 378.07339 186.9
[M]- 378.07449 186.9
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