PubChemLite - 75005-71-9 (C20H25N5O11)

Structural Information

Molecular Formula

SMILES

CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=C(NC3=O)C(=O)O)O)O)C(=O)O)N

InChI

InChI=1S/C20H25N5O11/c1-6(12(27)8-3-2-7(26)4-22-8)10(21)16(30)24-11(19(33)34)15-13(28)14(29)17(36-15)25-5-9(18(31)32)23-20(25)35/h2-6,10-15,17,26-29H,21H2,1H3,(H,23,35)(H,24,30)(H,31,32)(H,33,34)

InChIKey

BQPHOTQSNGGNOY-UHFFFAOYSA-N

Compound name

3-[5-[[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-carboxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxo-1H-imidazole-5-carboxylic 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]+	512.16234	214.9
[M+Na]+	534.14428	220.1
[M+NH4]+	529.18888	218.1
[M+K]+	550.11822	217.7
[M-H]-	510.14778	211.4
[M+Na-2H]-	532.12973	226.3
[M]+	511.15451	216.1
[M]-	511.15561	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.16234

214.9

[M+Na]+

534.14428

220.1

[M+NH4]+

529.18888

218.1

[M+K]+

550.11822

217.7

[M-H]-

510.14778

211.4

[M+Na-2H]-

532.12973

226.3

[M]+

511.15451

216.1

[M]-

511.15561

216.1

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

75005-71-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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