CID 131751631

6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C52H80O24
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)OC7C(C(C(CO7)O)O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI
InChI=1S/C52H80O24/c1-47(2)14-16-52(46(68)76-43-34(61)32(59)31(58)25(19-53)71-43)17-15-50(6)22(23(52)18-47)8-9-27-49(5)12-11-28(48(3,4)26(49)10-13-51(27,50)7)72-44-36(63)37(35(62)38(74-44)40(64)65)73-45(70-21-29(55)56)39(41(66)67)75-42-33(60)30(57)24(54)20-69-42/h8,23-28,30-39,42-45,53-54,57-63H,9-21H2,1-7H3,(H,55,56)(H,64,65)(H,66,67)
InChIKey
SNRZYTINECPXAE-UHFFFAOYSA-N
Compound name
6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1088.5039 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.5112 331.5
[M+Na]+ 1111.4931 330.1
[M-H]- 1087.4966 330.6
[M+NH4]+ 1106.5377 331.0
[M+K]+ 1127.4671 320.5
[M+H-H2O]+ 1071.5012 323.1
[M+HCOO]- 1133.5021 331.0
[M+CH3COO]- 1147.5178 332.6
[M+Na-2H]- 1109.4786 356.9
[M]+ 1088.5034 335.1
[M]- 1088.5044 335.1
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.