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

literature stripe

Patent stripe

patents stripe