CID 131752897

Capsicoside b

Structural Information

Molecular Formula
C58H98O30
SMILES
CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
InChI
InChI=1S/C58H98O30/c1-21(20-78-51-44(73)40(69)36(65)30(15-59)80-51)8-11-58(77-5)22(2)35-29(88-58)13-26-24-7-6-23-12-28(27(64)14-57(23,4)25(24)9-10-56(26,35)3)79-52-47(76)43(72)48(34(19-63)84-52)85-55-50(87-54-46(75)42(71)38(67)32(17-61)82-54)49(39(68)33(18-62)83-55)86-53-45(74)41(70)37(66)31(16-60)81-53/h21-55,59-76H,6-20H2,1-5H3
InChIKey
XWRUXKJSSDFCCN-UHFFFAOYSA-N
Compound name
2-[4-[16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-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

5
Patents

1274.6143 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1275.6216 342.9
[M+Na]+ 1297.6035 344.8
[M-H]- 1273.6070 342.1
[M+NH4]+ 1292.6481 344.4
[M+K]+ 1313.5775 348.9
[M+H-H2O]+ 1257.6116 347.5
[M+HCOO]- 1319.6125 343.7
[M+CH3COO]- 1333.6282 344.9
[M+Na-2H]- 1295.5890 368.3
[M]+ 1274.6138 342.2
[M]- 1274.6148 342.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.