CID 10701179

Sna 4606-1

Structural Information

Molecular Formula
C52H84O18
SMILES
CC\1C(OC(=O)/C=C/C=C/C(C(OC(=O)/C=C/C=C1)C(C(O)C(C2(OC(C(C(C2)OC3OC(C(C(C3)O)O)C)C)C)O)C)C)C)C(C(O)C(C4(OC(C(C(C4)OC5OC(C(C(C5)O)O)C)C)C)O)C)C
InChI
InChI=1S/C52H84O18/c1-25-17-13-15-19-42(56)68-50(30(6)46(58)32(8)52(62)24-40(28(4)34(10)70-52)66-44-22-38(54)48(60)36(12)64-44)26(2)18-14-16-20-41(55)67-49(25)29(5)45(57)31(7)51(61)23-39(27(3)33(9)69-51)65-43-21-37(53)47(59)35(11)63-43/h13-20,25-40,43-50,53-54,57-62H,21-24H2,1-12H3/b17-13+,18-14+,19-15+,20-16+
InChIKey
AINKKNUSCZUEJM-AQWWNALJSA-N
Compound name
(3E,5E,11E,13E)-8,16-bis[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

996.5658 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.57308 320.0
[M+Na]+ 1019.5550 321.1
[M-H]- 995.55852 320.9
[M+NH4]+ 1014.5996 321.0
[M+K]+ 1035.5290 307.1
[M+H-H2O]+ 979.56306 307.1
[M+HCOO]- 1041.5640 321.1
[M+CH3COO]- 1055.5797 323.0
[M+Na-2H]- 1017.5405 351.2
[M]+ 996.56525 336.6
[M]- 996.56635 336.6
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