CID 14827942

134361-75-4

Structural Information

Molecular Formula
C62H92O26
SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)CCC9=CC=C(C=C9)OC1C(C(C(C(O1)CO)O)O)O)C
InChI
InChI=1S/C62H92O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11-28(12-9-27)81-52-45(74)41(70)39(68)32(24-63)82-52/h8-9,11-13,30-37,39-50,52-55,63-66,68-76H,10,14-26H2,1-7H3,(H,77,78)
InChIKey
QWZSYOUUCSCLRQ-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxy]oxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1252.5876 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1253.5949 357.8
[M+Na]+ 1275.5768 360.1
[M-H]- 1251.5803 357.0
[M+NH4]+ 1270.6214 358.5
[M+K]+ 1291.5508 349.5
[M+H-H2O]+ 1235.5849 353.1
[M+HCOO]- 1297.5858 357.8
[M+CH3COO]- 1311.6015 358.7
[M+Na-2H]- 1273.5623 384.1
[M]+ 1252.5871 363.5
[M]- 1252.5881 363.5
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.