CID 168165

Castalagin

Structural Information

Molecular Formula
C41H26O26
SMILES
C1C2C(C3C4C(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)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2
InChIKey
UDYKDZHZAKSYCO-UHFFFAOYSA-N
Compound name
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-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
2
Annotation Hits

72
References

56
Patents

934.0712 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.07848 289.2
[M+Na]+ 957.06042 300.0
[M-H]- 933.06392 287.5
[M+NH4]+ 952.10502 292.1
[M+K]+ 973.03436 279.8
[M+H-H2O]+ 917.06846 282.1
[M+HCOO]- 979.06940 292.7
[M+CH3COO]- 993.08505 294.9
[M+Na-2H]- 955.04587 304.0
[M]+ 934.07065 303.3
[M]- 934.07175 303.3
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