CID 73109691

4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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]oxane-2-carboxylic acid

Structural Information

Molecular Formula
C47H72O21
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
InChI
InChI=1S/C47H72O21/c1-42(2)13-15-47(41(62)68-39-30(54)29(53)28(52)23(18-48)64-39)16-14-45(5)21(22(47)17-42)7-8-25-43(3)11-10-26(44(4,20-49)24(43)9-12-46(25,45)6)65-40-32(56)34(31(55)35(67-40)37(60)61)66-38(33(57)36(58)59)63-19-27(50)51/h7,22-26,28-35,38-40,48-49,52-57H,8-20H2,1-6H3,(H,50,51)(H,58,59)(H,60,61)
InChIKey
RUORMQGDEFZFBR-UHFFFAOYSA-N
Compound name
4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.4566 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.46388 307.5
[M+Na]+ 995.44582 306.6
[M-H]- 971.44932 306.1
[M+NH4]+ 990.49042 307.0
[M+K]+ 1011.4198 296.2
[M+H-H2O]+ 955.45386 296.7
[M+HCOO]- 1017.4548 307.5
[M+CH3COO]- 1031.4705 309.8
[M+Na-2H]- 993.43127 331.8
[M]+ 972.45605 312.1
[M]- 972.45715 312.1
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.