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

literature stripe

Patent stripe

patents stripe