CID 439591

Xanthoaphin(1-)

Structural Information

Molecular Formula
C30H26O10
SMILES
C[C@@H]1[C@@H]2C3=C([C@H](O1)C)C(=C4C(=O)C[C@]5(C6=C7C8=C([C@H](O[C@@H]([C@H]8O5)C)C)C(=C9C7=C(C3=C46)[C@@](O2)(CC9=O)O)O)O)O
InChI
InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1
InChIKey
HNUPXDLGAHSVEQ-YSPTYUJLSA-N
Compound name
(7R,9R,10S,12S,18R,20R,21S,23S)-12,16,23,30-tetrahydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(28),2,4(27),5,15,17(29),26(30)-heptaene-14,25-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

546.1526 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.15988 228.2
[M+Na]+ 569.14182 230.5
[M-H]- 545.14532 222.4
[M+NH4]+ 564.18642 229.8
[M+K]+ 585.11576 229.7
[M+H-H2O]+ 529.14986 209.8
[M+HCOO]- 591.15080 232.1
[M+CH3COO]- 605.16645 236.1
[M+Na-2H]- 567.12727 247.4
[M]+ 546.15205 241.1
[M]- 546.15315 241.1
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

patents stripe