CID 6440205

Yuanhuacin

Structural Information

Molecular Formula
C37H44O10
SMILES
CCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
InChI
InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,26+,28-,29+,30-,32-,33+,34?,35-,36+,37+/m1/s1
InChIKey
CGSGRJNIABXQJQ-CAAOHEDASA-N
Compound name
[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

25
Patents

648.29346 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.30074 232.4
[M+Na]+ 671.28268 237.9
[M-H]- 647.28618 238.8
[M+NH4]+ 666.32728 238.9
[M+K]+ 687.25662 238.1
[M+H-H2O]+ 631.29072 230.2
[M+HCOO]- 693.29166 226.7
[M+CH3COO]- 707.30731 236.1
[M+Na-2H]- 669.26813 232.8
[M]+ 648.29291 242.0
[M]- 648.29401 242.0
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