PubChemLite - Myomycin b (C27H51N9O14)

Structural Information

Molecular Formula

SMILES

C(CC(CC(=O)NCCCC(CC(=O)NC(=NC1C(C(OC(C1O)OC2C(C(C(C(C2O)OC(=O)N)O)OC(=O)N)O)CO)O)N)N)N)CN

InChI

InChI=1S/C27H51N9O14/c28-5-1-3-10(29)7-13(38)34-6-2-4-11(30)8-14(39)35-25(31)36-15-16(40)12(9-37)47-24(17(15)41)48-21-18(42)22(49-26(32)45)20(44)23(19(21)43)50-27(33)46/h10-12,15-24,37,40-44H,1-9,28-30H2,(H2,32,45)(H2,33,46)(H,34,38)(H3,31,35,36,39)

InChIKey

HHHVZSRXAOIJNA-UHFFFAOYSA-N

Compound name

[3-[4-[[amino-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]methylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-carbamoyloxy-2,4,6-trihydroxycyclohexyl] carbamate

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]+	726.36278	251.7
[M+Na]+	748.34472	246.1
[M-H]-	724.34822	248.9
[M+NH4]+	743.38932	251.1
[M+K]+	764.31866	253.1
[M+H-H2O]+	708.35276	236.1
[M+HCOO]-	770.35370	252.0
[M+CH3COO]-	784.36935	255.2
[M+Na-2H]-	746.33017	292.1
[M]+	725.35495	265.7
[M]-	725.35605	265.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.36278

251.7

[M+Na]+

748.34472

246.1

[M-H]-

724.34822

248.9

[M+NH4]+

743.38932

251.1

[M+K]+

764.31866

253.1

[M+H-H2O]+

708.35276

236.1

[M+HCOO]-

770.35370

252.0

[M+CH3COO]-

784.36935

255.2

[M+Na-2H]-

746.33017

292.1

[M]+

725.35495

265.7

[M]-

725.35605

265.7

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

Myomycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe