CID 131752812

Alpha-hydroxy-alpha,4-dimethyl-benzeneacetic acid

Structural Information

Molecular Formula
C54H86O26
SMILES
CC(C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C(C/C(=C(/C)\C(=O)OC6C(C(C(C(O6)COC(=O)C)O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)/C)O
InChI
InChI=1S/C54H86O26/c1-20(13-30(59)22(3)27-9-10-28-26-8-7-24-14-25(73-49-43(68)39(64)36(61)31(16-55)74-49)15-35(60)54(24,6)29(26)11-12-53(27,28)5)21(2)48(71)80-52-47(41(66)38(63)34(77-52)19-72-23(4)58)79-51-45(70)42(67)46(33(18-57)76-51)78-50-44(69)40(65)37(62)32(17-56)75-50/h7,22,25-47,49-52,55-57,59-70H,8-19H2,1-6H3/b21-20-
InChIKey
TWYKVNVZQJGURA-MRCUWXFGSA-N
Compound name
[6-(acetyloxymethyl)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (Z)-5-hydroxy-6-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1150.5408 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1151.5481 332.1
[M+Na]+ 1173.5300 330.7
[M-H]- 1149.5335 332.9
[M+NH4]+ 1168.5746 332.7
[M+K]+ 1189.5040 330.9
[M+H-H2O]+ 1133.5381 327.4
[M+HCOO]- 1195.5390 332.4
[M+CH3COO]- 1209.5547 334.0
[M+Na-2H]- 1171.5155 359.8
[M]+ 1150.5403 336.6
[M]- 1150.5413 336.6
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.