CID 5481200

Dehydrogeraniin

Structural Information

Molecular Formula
C41H28O28
SMILES
C1[C@@H]2[C@@H]3[C@@H](C([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C9=C8[C@@H]2C(=CC(=O)[C@@](C2(O)O)(O9)O)C(=O)O1)O)O
InChI
InChI=1S/C41H28O28/c42-13-1-8(2-14(43)24(13)48)32(51)67-37-31-30-27(64-36(55)12-6-19(47)41(61)39(58,59)23(12)21-10(35(54)66-31)4-16(45)26(50)29(21)69-41)17(63-37)7-62-33(52)11-5-18(46)40(60)38(56,57)22(11)20-9(34(53)65-30)3-15(44)25(49)28(20)68-40/h1-6,17,22-23,27,30-31,37,42-45,48-50,56-61H,7H2/t17-,22+,23+,27-,30+,31?,37+,40+,41+/m1/s1
InChIKey
GLTPIQXHYZOBOI-MSBKIYRASA-N
Compound name
[(1R,7R,8S,17R,19R,26R,28S,38R)-1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.115,19.04,38.07,26.08,29.011,16.017,22.032,37]hentetraconta-3,11,13,15,21,32,34,36-octaen-28-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

968.0767 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.08398 282.6
[M+Na]+ 991.06592 287.3
[M-H]- 967.06942 280.2
[M+NH4]+ 986.11052 284.3
[M+K]+ 1007.0399 274.6
[M+H-H2O]+ 951.07396 283.3
[M+HCOO]- 1013.0749 285.3
[M+CH3COO]- 1027.0906 287.8
[M+Na-2H]- 989.05137 301.9
[M]+ 968.07615 293.6
[M]- 968.07725 293.6
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.