CID 475271

(7s)-1,2,3,12,13,14,15,16,17,24,25,26-dodecahydroxy-5,10,19,22-tetraoxo-5,6a,7,8a,9,10,19,20a,20b,22-decahydrodibenzo[f,h]dibenzo[6',7':8',9']oxecino[2',3':5,6]pyrano[3,4-b][1,4]dioxecin-7-yl 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C41H28O25
SMILES
C1C2C(C3C([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C1=O)O)O)O)O)O)O
InChI
InChI=1S/C41H28O25/c42-13-7-20-34(63-38(59)10-4-17(46)27(51)31(55)22(10)21-9(13)3-16(45)26(50)30(21)54)35-36(41(62-20)66-37(58)8-1-14(43)25(49)15(44)2-8)65-40(61)12-6-19(48)29(53)33(57)24(12)23-11(39(60)64-35)5-18(47)28(52)32(23)56/h1-6,20,34-36,41,43-57H,7H2/t20?,34?,35?,36?,41-/m0/s1
InChIKey
NGWLTVMCWYZLRE-XCOJMJFXSA-N
Compound name
[(20S)-7,8,9,12,13,14,27,28,29,32,33,34-dodecahydroxy-4,17,24,37-tetraoxo-3,18,21,38-tetraoxaheptacyclo[20.16.0.02,19.05,10.011,16.025,30.031,36]octatriaconta-5,7,9,11,13,15,25,27,29,31,33,35-dodecaen-20-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.092 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.09928 298.6
[M+Na]+ 943.08122 306.7
[M-H]- 919.08472 298.4
[M+NH4]+ 938.12582 301.3
[M+K]+ 959.05516 290.9
[M+H-H2O]+ 903.08926 288.9
[M+HCOO]- 965.09020 301.8
[M+CH3COO]- 979.10585 304.1
[M+Na-2H]- 941.06667 317.9
[M]+ 920.09145 314.5
[M]- 920.09255 314.5
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.