CID 441858

Eriocarpin

Structural Information

Molecular Formula
C29H38O11
SMILES
C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O
InChI
InChI=1S/C29H38O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-19,21-22,24,30,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1
InChIKey
FKJNCBGJYUAKQQ-MBVMSADQSA-N
Compound name
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22R,23S,25R)-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

562.2414 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.24868 225.5
[M+Na]+ 585.23062 227.4
[M-H]- 561.23412 221.7
[M+NH4]+ 580.27522 226.3
[M+K]+ 601.20456 230.2
[M+H-H2O]+ 545.23866 206.2
[M+HCOO]- 607.23960 228.5
[M+CH3COO]- 621.25525 232.6
[M+Na-2H]- 583.21607 241.3
[M]+ 562.24085 225.8
[M]- 562.24195 225.8
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