CID 5496320

Brevifolin carboxyl

Structural Information

Molecular Formula
C40H28O25
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6CC(=O)C7=C6C8=C(C(=C(C=C8C(=O)O7)O)O)O
InChI
InChI=1S/C40H28O25/c41-13-1-8(2-14(42)24(13)47)35(55)65-40-31(54)34-33(63-39(59)12-6-18(46)32-23(12)22-11(37(57)62-32)5-17(45)27(50)30(22)53)19(61-40)7-60-36(56)9-3-15(43)25(48)28(51)20(9)21-10(38(58)64-34)4-16(44)26(49)29(21)52/h1-5,12,19,31,33-34,40-45,47-54H,6-7H2/t12?,19-,31-,33-,34-,40+/m1/s1
InChIKey
HDSDSDSDIOSGPO-STDHGLENSA-N
Compound name
[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

908.092 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.09928 288.5
[M+Na]+ 931.08122 294.5
[M-H]- 907.08472 290.2
[M+NH4]+ 926.12582 291.8
[M+K]+ 947.05516 287.6
[M+H-H2O]+ 891.08926 282.0
[M+HCOO]- 953.09020 292.4
[M+CH3COO]- 967.10585 294.9
[M+Na-2H]- 929.06667 306.8
[M]+ 908.09145 305.2
[M]- 908.09255 305.2
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.