PubChemLite - Sf2361 (C48H82O16)

Structural Information

Molecular Formula

SMILES

CC1CC(C(OC1C2CCC(O2)C3(CC(C(O3)C4(CC(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C)C(=O)O)O)C)OC)OC)OC)C)C)C)OC7CCC(C(O7)C)OC)C)(C)O)C

InChI

InChI=1S/C48H82O16/c1-24-19-25(2)46(10,51)62-39(24)33-15-17-37(58-33)44(8)23-36(59-38-18-16-32(53-11)30(7)57-38)42(63-44)45(9)22-26(3)48(64-45)27(4)34(54-12)20-31(60-48)21-35-41(56-14)40(55-13)28(5)47(52,61-35)29(6)43(49)50/h24-42,51-52H,15-23H2,1-14H3,(H,49,50)

InChIKey

UHTYYIIPIMPGGJ-UHFFFAOYSA-N

Compound name

2-[2-hydroxy-6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxy-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4,5-dimethoxy-3-methyloxan-2-yl]propanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	915.56758	276.5
[M+Na]+	937.54952	276.6
[M-H]-	913.55302	278.5
[M+NH4]+	932.59412	278.5
[M+K]+	953.52346	279.4
[M+H-H2O]+	897.55756	275.9
[M+HCOO]-	959.55850	279.5
[M+CH3COO]-	973.57415	282.3
[M+Na-2H]-	935.53497	300.7
[M]+	914.55975	282.3
[M]-	914.56085	282.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

915.56758

276.5

[M+Na]+

937.54952

276.6

[M-H]-

913.55302

278.5

[M+NH4]+

932.59412

278.5

[M+K]+

953.52346

279.4

[M+H-H2O]+

897.55756

275.9

[M+HCOO]-

959.55850

279.5

[M+CH3COO]-

973.57415

282.3

[M+Na-2H]-

935.53497

300.7

[M]+

914.55975

282.3

[M]-

914.56085

282.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sf2361

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe