PubChemLite - Maclafungin (C46H80O12)

Structural Information

Molecular Formula

SMILES

CCC\1CCC2C(C(CC3(O2)CCC(C(O3)CC(C(C)O)O)C)OC(=O)/C=C/C(C(C(C(CC(CC(C(C(CC/C=C/C=C1)O)C)O)OC)O)C)O)CC)CCCO

InChI

InChI=1S/C46H80O12/c1-8-33-15-12-10-11-13-17-37(49)30(4)38(50)25-35(55-7)26-39(51)31(5)45(54)34(9-2)19-21-44(53)56-43-28-46(57-41(20-18-33)36(43)16-14-24-47)23-22-29(3)42(58-46)27-40(52)32(6)48/h10-12,15,19,21,29-43,45,47-52,54H,8-9,13-14,16-18,20,22-28H2,1-7H3/b11-10+,15-12+,21-19+

InChIKey

FLYKWDUJFCRUET-VRIAYSOYSA-N

Compound name

(4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

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]+	825.57228	292.9
[M+Na]+	847.55422	295.8
[M-H]-	823.55772	288.0
[M+NH4]+	842.59882	292.0
[M+K]+	863.52816	280.5
[M+H-H2O]+	807.56226	269.9
[M+HCOO]-	869.56320	292.8
[M+CH3COO]-	883.57885	295.6
[M+Na-2H]-	845.53967	314.7
[M]+	824.56445	300.4
[M]-	824.56555	300.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.57228

292.9

[M+Na]+

847.55422

295.8

[M-H]-

823.55772

288.0

[M+NH4]+

842.59882

292.0

[M+K]+

863.52816

280.5

[M+H-H2O]+

807.56226

269.9

[M+HCOO]-

869.56320

292.8

[M+CH3COO]-

883.57885

295.6

[M+Na-2H]-

845.53967

314.7

[M]+

824.56445

300.4

[M]-

824.56555

300.4

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

Maclafungin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe