CID 155802462

Nostocyclophane a

Structural Information

Molecular Formula
C48H74Cl2O16
SMILES
CCCC[C@@H]1CCC[C@@H](C[C@@H](C2=CC(=C([C@@H](CCC[C@@H](C[C@@H](C3=CC(=C1C(=C3)O[C@H]4C([C@H](C(C(O4)CO)O)O)O)O)OC)Cl)CCCC)C(=C2)OC5[C@@H]([C@@H](C([C@H](O5)CO)O)O)O)O)OC)Cl
InChI
InChI=1S/C48H74Cl2O16/c1-5-7-11-25-13-9-15-29(49)21-34(62-4)28-18-32(54)40(36(20-28)64-48-46(60)44(58)42(56)38(24-52)66-48)26(12-8-6-2)14-10-16-30(50)22-33(61-3)27-17-31(53)39(25)35(19-27)63-47-45(59)43(57)41(55)37(23-51)65-47/h17-20,25-26,29-30,33-34,37-38,41-48,51-60H,5-16,21-24H2,1-4H3/t25-,26-,29+,30+,33+,34+,37-,38?,41?,42?,43-,44+,45-,46?,47?,48-/m1/s1
InChIKey
ZYGXVSICEXXAKB-VYANYMONSA-N
Compound name
(2S,4S)-2-[[(2S,4S,8R,13S,15S,19R)-8,19-dibutyl-4,15-dichloro-21,26-dihydroxy-2,13-dimethoxy-24-[(3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-tricyclo[18.2.2.29,12]hexacosa-1(22),9(26),10,12(25),20,23-hexaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

976.43536 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.44264 289.2
[M+Na]+ 999.42458 297.2
[M-H]- 975.42808 283.8
[M+NH4]+ 994.46918 289.5
[M+K]+ 1015.3985 277.8
[M+H-H2O]+ 959.43262 273.4
[M+HCOO]- 1021.4336 290.4
[M+CH3COO]- 1035.4492 292.5
[M+Na-2H]- 997.41003 298.5
[M]+ 976.43481 295.6
[M]- 976.43591 295.6
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

No patent data available for this compound.