PubChemLite - Glycocinnasperimicin d (C30H50N10O9)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=CC=C(C=C2)/C=C/C(=O)NCCCNCCCCN)N=C(N)N)O)NC(=O)NC3C(C(C(CO3)O)O)NC(=O)N

InChI

InChI=1S/C30H50N10O9/c1-16-21(39-30(46)40-26-22(38-29(34)45)24(43)19(41)15-47-26)25(44)23(37-28(32)33)27(48-16)49-18-8-5-17(6-9-18)7-10-20(42)36-14-4-13-35-12-3-2-11-31/h5-10,16,19,21-27,35,41,43-44H,2-4,11-15,31H2,1H3,(H,36,42)(H4,32,33,37)(H3,34,38,45)(H2,39,40,46)/b10-7+

InChIKey

RUNVIIGXALSBTN-JXMROGBWSA-N

Compound name

(E)-N-[3-(4-aminobutylamino)propyl]-3-[4-[5-[[3-(carbamoylamino)-4,5-dihydroxyoxan-2-yl]carbamoylamino]-3-(diaminomethylideneamino)-4-hydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enamide

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]+	695.38348	259.2
[M+Na]+	717.36542	256.4
[M-H]-	693.36892	254.9
[M+NH4]+	712.41002	259.6
[M+K]+	733.33936	263.7
[M+H-H2O]+	677.37346	244.6
[M+HCOO]-	739.37440	260.4
[M+CH3COO]-	753.39005	263.5
[M+Na-2H]-	715.35087	300.1
[M]+	694.37565	281.5
[M]-	694.37675	281.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.38348

259.2

[M+Na]+

717.36542

256.4

[M-H]-

693.36892

254.9

[M+NH4]+

712.41002

259.6

[M+K]+

733.33936

263.7

[M+H-H2O]+

677.37346

244.6

[M+HCOO]-

739.37440

260.4

[M+CH3COO]-

753.39005

263.5

[M+Na-2H]-

715.35087

300.1

[M]+

694.37565

281.5

[M]-

694.37675

281.5

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

Glycocinnasperimicin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe