PubChemLite - 34520-86-0 (C21H41N7O11)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)CO

InChI

InChI=1S/C21H41N7O11/c1-5-6(3-29)16(38-18-10(26-2)14(34)11(31)7(4-30)37-18)19(36-5)39-17-9(28-21(24)25)12(32)8(27-20(22)23)13(33)15(17)35/h5-19,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)

InChIKey

RUQATQQNXCPTLL-UHFFFAOYSA-N

Compound name

2-[3-(diaminomethylideneamino)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine

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]+	568.29368	234.1
[M+Na]+	590.27562	232.6
[M-H]-	566.27912	228.7
[M+NH4]+	585.32022	234.5
[M+K]+	606.24956	243.1
[M+H-H2O]+	550.28366	223.2
[M+HCOO]-	612.28460	235.9
[M+CH3COO]-	626.30025	239.7
[M+Na-2H]-	588.26107	267.5
[M]+	567.28585	245.4
[M]-	567.28695	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.29368

234.1

[M+Na]+

590.27562

232.6

[M-H]-

566.27912

228.7

[M+NH4]+

585.32022

234.5

[M+K]+

606.24956

243.1

[M+H-H2O]+

550.28366

223.2

[M+HCOO]-

612.28460

235.9

[M+CH3COO]-

626.30025

239.7

[M+Na-2H]-

588.26107

267.5

[M]+

567.28585

245.4

[M]-

567.28695

245.4

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

34520-86-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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