PubChemLite - Etheromycin sodium (C48H82O16)

Structural Information

Molecular Formula

SMILES

CC1C(OC(C(C1OC)C)(C)O)C2CCC(O2)C3(CCC(O3)C4(CCC5(O4)C(C(CC(O5)C(C)C6C(C(C(C(O6)(C(C)C(=O)O)O)C)O)(C)OC7CCC(C(O7)C)OC)OC)C)C)C

InChI

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

InChIKey

DIKYHBWGIUNGIW-UHFFFAOYSA-N

Compound name

2-[2,4-dihydroxy-6-[1-[2-[5-[5-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-5-(5-methoxy-6-methyloxan-2-yl)oxy-3,5-dimethyloxan-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	275.4
[M+Na]+	937.54952	275.3
[M-H]-	913.55302	278.4
[M+NH4]+	932.59412	277.6
[M+K]+	953.52346	277.3
[M+H-H2O]+	897.55756	274.1
[M+HCOO]-	959.55850	278.5
[M+CH3COO]-	973.57415	281.4
[M+Na-2H]-	935.53497	300.0
[M]+	914.55975	282.6
[M]-	914.56085	282.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

915.56758

275.4

[M+Na]+

937.54952

275.3

[M-H]-

913.55302

278.4

[M+NH4]+

932.59412

277.6

[M+K]+

953.52346

277.3

[M+H-H2O]+

897.55756

274.1

[M+HCOO]-

959.55850

278.5

[M+CH3COO]-

973.57415

281.4

[M+Na-2H]-

935.53497

300.0

[M]+

914.55975

282.6

[M]-

914.56085

282.6

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

Etheromycin sodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe