CID 49771184

O1-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-chromen-2-yl)phenyl] o4-[methoxy(heptamethyl)[?]yl] butanedioate

Structural Information

Molecular Formula
C50H64O11
SMILES
C[C@@]12CCC3[C@@](C1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)CCC(=O)OC6=C(C=CC(=C6)C7=C(C(=O)C8=C(C=C(C=C8O7)O)O)O)O)C)C2)(CC[C@H](C3(C)C)OC)C
InChI
InChI=1S/C50H64O11/c1-46(2)36-17-20-48(5)26-28-10-13-35-47(3,4)39(19-21-49(35,6)30(28)11-14-37(48)50(36,7)22-18-38(46)58-8)61-41(55)16-15-40(54)59-33-23-27(9-12-31(33)52)45-44(57)43(56)42-32(53)24-29(51)25-34(42)60-45/h9-10,12,23-25,30,35-39,51-53,57H,11,13-22,26H2,1-8H3/t30-,35-,36?,37?,38+,39+,48-,49+,50-/m0/s1
InChIKey
JSPVLIJWUUFXNX-CYVVELCPSA-N
Compound name
4-O-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl] 1-O-[(1S,6R,8R,11R,12S,16R,19R)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.4449 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.45218 283.6
[M+Na]+ 863.43412 284.6
[M-H]- 839.43762 279.8
[M+NH4]+ 858.47872 282.6
[M+K]+ 879.40806 261.0
[M+H-H2O]+ 823.44216 266.5
[M+HCOO]- 885.44310 283.7
[M+CH3COO]- 899.45875 286.5
[M+Na-2H]- 861.41957 300.8
[M]+ 840.44435 297.1
[M]- 840.44545 297.1
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

No patent data available for this compound.