PubChemLite - Tritriacontanoic acid, 3-((6-o-(3,17-bis(beta-d-glucopyranosyloxy)-1-oxotetracosyl)-beta-dglucopyranosyl)oxy)-17(beta-d-glucopyranosyloxy)-32-hydroxy-, intramol. ester (C83H154O28)

Structural Information

Molecular Formula

SMILES

CC(CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC1CC(=O)OCC2C(C(C(C(O2)OC(CC(=O)OCC3C(C(C(C(O1)O3)O)O)O)CCCCCCCCCCCCCC(CCCCCC(C)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O

InChI

InChI=1S/C83H154O28/c1-56(86)42-34-27-21-15-9-4-3-5-10-16-22-28-36-44-58(104-80-76(98)72(94)68(90)62(52-84)108-80)45-37-29-23-17-11-6-7-12-19-25-31-39-48-60-50-66(88)102-54-65-71(93)75(97)79(101)83(111-65)107-61(51-67(89)103-55-64-70(92)74(96)78(100)82(106-60)110-64)49-40-32-26-20-14-8-13-18-24-30-38-46-59(47-41-33-35-43-57(2)87)105-81-77(99)73(95)69(91)63(53-85)109-81/h56-65,68-87,90-101H,3-55H2,1-2H3

InChIKey

JPJDYIHTPBCBIR-UHFFFAOYSA-N

Compound name

9,10,11,20,21,22-hexahydroxy-3-[31-hydroxy-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacontyl]-14-[20-hydroxy-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1600.0699	378.2
[M+Na]+	1622.0518	375.1
[M-H]-	1598.0553	375.6
[M+NH4]+	1617.0964	376.9
[M+K]+	1638.0258	369.3
[M+H-H2O]+	1582.0599	374.4
[M+HCOO]-	1644.0608	375.5
[M+CH3COO]-	1658.0765	375.9
[M+Na-2H]-	1620.0373	411.1
[M]+	1599.0621	378.1
[M]-	1599.0631	378.1

Tritriacontanoic acid, 3-((6-o-(3,17-bis(beta-d-glucopyranosyloxy)-1-oxotetracosyl)-beta-dglucopyranosyl)oxy)-17(beta-d-glucopyranosyloxy)-32-hydroxy-, intramol. ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe