CID 3042723

Asparagoside h

Structural Information

Molecular Formula
C56H94O28
SMILES
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C56H94O28/c1-21(19-74-49-42(69)38(65)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-53-45(72)48(83-51-43(70)39(66)37(64)31(16-58)78-51)47(33(18-60)80-53)82-52-44(71)40(67)46(32(17-59)79-52)81-50-41(68)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3
InChIKey
SXCDJKBVZMMBQG-UHFFFAOYSA-N
Compound name
2-[4-[16-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1214.5931 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1215.6004 335.1
[M+Na]+ 1237.5823 333.2
[M+NH4]+ 1232.6269 334.6
[M+K]+ 1253.5563 339.5
[M-H]- 1213.5858 329.9
[M+Na-2H]- 1235.5678 351.6
[M]+ 1214.5926 334.0
[M]- 1214.5936 334.0
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