PubChemLite - L-alanyl pradimicin a (C43H49N3O19)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)NC

InChI

InChI=1S/C43H49N3O19/c1-12-7-20-26(33(53)23(12)40(58)45-13(2)39(57)46-14(3)41(59)60)25-18(10-19-27(34(25)54)30(50)17-8-16(61-6)9-21(47)24(17)29(19)49)31(51)37(20)64-43-36(56)38(28(44-5)15(4)63-43)65-42-35(55)32(52)22(48)11-62-42/h7-10,13-15,22,28,31-32,35-38,42-44,47-48,51-56H,11H2,1-6H3,(H,45,58)(H,46,57)(H,59,60)

InChIKey

SZUMKGXXHSNVTC-UHFFFAOYSA-N

Compound name

2-[2-[[1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoylamino]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]+	912.30328	297.9
[M+Na]+	934.28522	299.8
[M-H]-	910.28872	298.6
[M+NH4]+	929.32982	300.3
[M+K]+	950.25916	296.1
[M+H-H2O]+	894.29326	289.0
[M+HCOO]-	956.29420	300.7
[M+CH3COO]-	970.30985	303.1
[M+Na-2H]-	932.27067	328.8
[M]+	911.29545	318.7
[M]-	911.29655	318.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

912.30328

297.9

[M+Na]+

934.28522

299.8

[M-H]-

910.28872

298.6

[M+NH4]+

929.32982

300.3

[M+K]+

950.25916

296.1

[M+H-H2O]+

894.29326

289.0

[M+HCOO]-

956.29420

300.7

[M+CH3COO]-

970.30985

303.1

[M+Na-2H]-

932.27067

328.8

[M]+

911.29545

318.7

[M]-

911.29655

318.7

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

L-alanyl pradimicin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe