CID 10387632

Neomarchantin a

Structural Information

Molecular Formula
C28H24O4
SMILES
C1CC2=CC(=C(C=C2)OC3=CC=CC(=C3)CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)O
InChI
InChI=1S/C28H24O4/c29-25-14-10-22-7-6-20-2-1-3-24(16-20)32-27-15-11-21(17-26(27)30)5-4-19-8-12-23(13-9-19)31-28(25)18-22/h1-3,8-18,29-30H,4-7H2
InChIKey
HERFGBJXHYXNRT-UHFFFAOYSA-N
Compound name
2,15-dioxapentacyclo[20.2.2.216,19.13,7.110,14]triaconta-1(24),3,5,7(30),10(29),11,13,16,18,22,25,27-dodecaene-4,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

424.16745 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.17473 197.6
[M+Na]+ 447.15667 191.2
[M-H]- 423.16017 180.6
[M+NH4]+ 442.20127 203.4
[M+K]+ 463.13061 193.9
[M+H-H2O]+ 407.16471 193.8
[M+HCOO]- 469.16565 189.4
[M+CH3COO]- 483.18130 195.1
[M+Na-2H]- 445.14212 204.6
[M]+ 424.16690 196.1
[M]- 424.16800 196.1
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.