CID 72428

Daphnodorin c

Structural Information

Molecular Formula
C30H22O9
SMILES
C1CC2=C(C3=C(C=C2O)O[C@H]([C@]34C(=O)C5=C(C=C(C=C5O4)O)O)C6=CC=C(C=C6)O)O[C@@H]1C7=CC=C(C=C7)O
InChI
InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)37-22)30(29(38-24)15-3-7-17(32)8-4-15)28(36)25-21(35)11-18(33)12-23(25)39-30/h1-8,11-13,22,29,31-35H,9-10H2/t22-,29-,30+/m0/s1
InChIKey
ISQNBCHHDNWNEQ-TVNVSJRUSA-N
Compound name
(2S,2'S,8'S)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

52
Patents

526.1264 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.13368 218.1
[M+Na]+ 549.11562 226.4
[M-H]- 525.11912 230.0
[M+NH4]+ 544.16022 225.0
[M+K]+ 565.08956 225.1
[M+H-H2O]+ 509.12366 211.5
[M+HCOO]- 571.12460 224.8
[M+CH3COO]- 585.14025 225.6
[M+Na-2H]- 547.10107 216.8
[M]+ 526.12585 220.7
[M]- 526.12695 220.7
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.