CID 5481429

Carpinusin

Structural Information

Molecular Formula
C41H30O27
SMILES
C1[C@@H]2[C@@H]3[C@H]([C@@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(O1)O)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8C(=CC(=O)C(C8(O)O)(O7)O)C(=O)O3)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O
InChI
InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)48)34(54)65-32-30-18-7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(4-16(45)26(50)29(21)53)37(57)67-39(63-18)33(32)66-36(56)11-5-17(46)27(51)31-22(11)23-12(38(58)64-30)6-19(47)41(61,68-31)40(23,59)60/h1-6,18,23,30,32-33,35,39,42-46,48-53,55,59-61H,7H2/t18-,23?,30-,32-,33+,35?,39+,41?/m1/s1
InChIKey
QCCCZTBAYDERBM-NLPUGBIRSA-N
Compound name
[(1R,2R,19S,20S,39R)-8,9,9,13,14,25,26,27,30,31,32,35-dodecahydroxy-4,7,17,22-tetraoxo-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.12,19.18,12.05,10.011,16.023,28.029,34]tetraconta-5,11,13,15,23,25,27,29,31,33-decaen-39-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

954.0975 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.10478 284.9
[M+Na]+ 977.08672 291.2
[M-H]- 953.09022 283.1
[M+NH4]+ 972.13132 287.2
[M+K]+ 993.06066 278.3
[M+H-H2O]+ 937.09476 282.0
[M+HCOO]- 999.09570 287.9
[M+CH3COO]- 1013.1114 290.4
[M+Na-2H]- 975.07217 304.6
[M]+ 954.09695 298.3
[M]- 954.09805 298.3
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.