CID 5482103

Amariin

Structural Information

Molecular Formula
C41H28O28
SMILES
C1[C@@H]2C3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=O)[C@@]9(C(C8C2=C(O9)C(=C(C=C2C(=O)O1)O)O)(O)O)O
InChI
InChI=1S/C41H28O28/c42-13-1-8(2-14(43)24(13)48)32(51)67-37-31-30-27(64-35(54)11-5-18(46)41(61)39(58,59)23(11)21-10(34(53)66-31)4-16(45)26(50)29(21)69-41)17(63-37)7-62-33(52)9-3-15(44)25(49)28-20(9)22-12(36(55)65-30)6-19(47)40(60,68-28)38(22,56)57/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
MDNCWPSGRNGMOW-VWNWXVRNSA-N
Compound name
[(1S,7S,14R,25R,26S,28R)-1,14,15,15,19,20,34,35,39,39-decahydroxy-2,5,10,13,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.114,18.04,38.07,25.08,28.011,16.017,22.032,37]hentetraconta-3,11,17,19,21,32,34,36-octaen-26-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
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 281.0
[M+Na]+ 991.06592 282.0
[M+NH4]+ 986.11052 282.4
[M+K]+ 1007.0399 292.6
[M-H]- 967.06942 278.7
[M+Na-2H]- 989.05137 301.6
[M]+ 968.07615 281.2
[M]- 968.07725 281.2
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