PubChemLite - Septamycin, monosodium salt (C48H82O16)

Structural Information

Molecular Formula

SMILES

CC1CC(C(OC1C2CCC(O2)C3CCC(O3)C4(C(C(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C)C(=O)O)O)C)OC)(C)OC7CCC(C(O7)C)OC)OC)C)C)OC)C)(C)O)C

InChI

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

InChIKey

QZVSDERYSHAHPU-UHFFFAOYSA-N

Compound name

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

Septamycin, monosodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe