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

9
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 342.6
[M+Na]+ 1297.6035 340.9
[M+NH4]+ 1292.6481 342.4
[M+K]+ 1313.5775 346.3
[M-H]- 1273.6070 337.9
[M+Na-2H]- 1295.5890 359.6
[M]+ 1274.6138 341.9
[M]- 1274.6148 341.9
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