CID 44584735

Chembl504357

Structural Information

Molecular Formula
C41H26O26
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C6C7=C5C(=O)OC8=C(C(=C(C9=C(C(=C(C=C9C(=O)O1)O)O)O)C(=C78)C(=O)O6)O)O)O)O)O)O)O
InChI
InChI=1S/C41H26O26/c42-9-1-6(2-10(43)22(9)46)36(56)67-35-31(55)32-13(63-41(35)61)5-62-37(57)7-3-11(44)23(47)25(49)14(7)16-20-18-19-21(40(60)66-33(18)29(53)27(16)51)17(28(52)30(54)34(19)65-39(20)59)15-8(38(58)64-32)4-12(45)24(48)26(15)50/h1-4,13,31-32,35,41-55,61H,5H2/t13-,31+,32-,35-,41?/m1/s1
InChIKey
GXNAJCYGMNREKO-XPFACKBNSA-N
Compound name
[(10S,11S,12R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

934.0712 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.07848 283.3
[M+Na]+ 957.06042 291.3
[M-H]- 933.06392 284.6
[M+NH4]+ 952.10502 287.6
[M+K]+ 973.03436 281.7
[M+H-H2O]+ 917.06846 282.6
[M+HCOO]- 979.06940 288.3
[M+CH3COO]- 993.08505 290.8
[M+Na-2H]- 955.04587 304.6
[M]+ 934.07065 304.6
[M]- 934.07175 304.6
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.