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

literature stripe

Patent stripe

patents stripe