CID 76394408

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]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C53H84O23
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI
InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-40(74-44-36(63)33(60)30(57)24(19-54)69-44)38(65)39(41(75-46)42(66)67)73-43-35(62)32(59)26(21-56)70-43/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)
InChIKey
XYCUSPPPIYQSLD-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]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1088.5403 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.5476 331.0
[M+Na]+ 1111.5295 332.0
[M-H]- 1087.5330 328.6
[M+NH4]+ 1106.5741 331.2
[M+K]+ 1127.5035 327.1
[M+H-H2O]+ 1071.5376 327.2
[M+HCOO]- 1133.5385 331.1
[M+CH3COO]- 1147.5542 332.8
[M+Na-2H]- 1109.5150 354.2
[M]+ 1088.5398 332.7
[M]- 1088.5408 332.7
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.