CID 514180

Mallotusinin

Structural Information

Molecular Formula
C41H26O25
SMILES
C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41-54H,7H2/t19-,31-,34+,35-,41+/m1/s1
InChIKey
SHIKPQXKXYEXCO-RWKQGRNFSA-N
Compound name
[(8R,9S,27R,29S,30R)-2,3,14,15,16,19,20,21,35,36-decahydroxy-6,11,24,32-tetraoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33,35,37-dodecaen-29-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

918.0763 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.08358 285.5
[M+Na]+ 941.06552 293.2
[M-H]- 917.06902 286.2
[M+NH4]+ 936.11012 289.1
[M+K]+ 957.03946 283.6
[M+H-H2O]+ 901.07356 281.3
[M+HCOO]- 963.07450 289.8
[M+CH3COO]- 977.09015 292.2
[M+Na-2H]- 939.05097 303.0
[M]+ 918.07575 304.4
[M]- 918.07685 304.4
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