CID 492392

Grandinin

Structural Information

Molecular Formula
C46H34O30
SMILES
C1C2C(C3C4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C8([C@@H]([C@@H](C(O8)CO)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C46H34O30/c47-4-12-27(54)40(64)46(70,76-12)23-22-21-19(33(60)36(63)34(22)61)18-20-17(31(58)35(62)32(18)59)16-8(3-11(50)26(53)30(16)57)42(66)72-13-5-71-41(65)6-1-9(48)24(51)28(55)14(6)15-7(2-10(49)25(52)29(15)56)43(67)73-37(13)39(75-44(20)68)38(23)74-45(21)69/h1-3,12-13,23,27,37-40,47-64,70H,4-5H2/t12?,13?,23-,27-,37?,38?,39?,40-,46?/m1/s1
InChIKey
GCEXRPOQEVIITL-XJDSPLDHSA-N
Compound name
(46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(3R,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

1066.1135 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.1208 293.6
[M+Na]+ 1089.1027 305.8
[M-H]- 1065.1062 294.3
[M+NH4]+ 1084.1473 297.6
[M+K]+ 1105.0767 288.3
[M+H-H2O]+ 1049.1108 289.5
[M+HCOO]- 1111.1117 298.0
[M+CH3COO]- 1125.1274 299.9
[M+Na-2H]- 1087.0882 309.5
[M]+ 1066.1130 307.0
[M]- 1066.1140 307.0
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