PubChemLite - L-lysyl pradimicin a (C46H56N4O19)

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(CCCCN)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/C46H56N4O19/c1-15-10-22-29(36(57)26(15)43(62)49-16(2)42(61)50-23(44(63)64)8-6-7-9-47)28-20(13-21-30(37(28)58)33(54)19-11-18(65-5)12-24(51)27(19)32(21)53)34(55)40(22)68-46-39(60)41(31(48-4)17(3)67-46)69-45-38(59)35(56)25(52)14-66-45/h10-13,16-17,23,25,31,34-35,38-41,45-46,48,51-52,55-60H,6-9,14,47H2,1-5H3,(H,49,62)(H,50,61)(H,63,64)

InChIKey

DFPLMUPFTWZSTN-UHFFFAOYSA-N

Compound name

6-amino-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]hexanoic 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]+	969.36118	307.5
[M+Na]+	991.34312	308.9
[M-H]-	967.34662	308.1
[M+NH4]+	986.38772	309.7
[M+K]+	1007.3171	306.6
[M+H-H2O]+	951.35116	298.1
[M+HCOO]-	1013.3521	309.8
[M+CH3COO]-	1027.3678	311.9
[M+Na-2H]-	989.32857	340.5
[M]+	968.35335	328.1
[M]-	968.35445	328.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

969.36118

307.5

[M+Na]+

991.34312

308.9

[M-H]-

967.34662

308.1

[M+NH4]+

986.38772

309.7

[M+K]+

1007.3171

306.6

[M+H-H2O]+

951.35116

298.1

[M+HCOO]-

1013.3521

309.8

[M+CH3COO]-

1027.3678

311.9

[M+Na-2H]-

989.32857

340.5

[M]+

968.35335

328.1

[M]-

968.35445

328.1

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

L-lysyl pradimicin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe