PubChemLite - 86632-65-7 (C16H24N6O9)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](C(O2)[C@@H](C(=O)O)NC(=O)[C@H](CCCNC(=O)N)N)O)O

InChI

InChI=1S/C16H24N6O9/c17-6(2-1-4-19-15(18)29)12(26)21-8(14(27)28)11-9(24)10(25)13(31-11)22-5-3-7(23)20-16(22)30/h3,5-6,8-11,13,24-25H,1-2,4,17H2,(H,21,26)(H,27,28)(H3,18,19,29)(H,20,23,30)/t6-,8-,9-,10+,11?,13+/m0/s1

InChIKey

CBYNLXDCLVCZJB-MJDMCLFPSA-N

Compound name

(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic 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]+	445.16774	207.2
[M+Na]+	467.14968	207.3
[M-H]-	443.15318	202.2
[M+NH4]+	462.19428	207.5
[M+K]+	483.12362	208.1
[M+H-H2O]+	427.15772	187.6
[M+HCOO]-	489.15866	209.6
[M+CH3COO]-	503.17431	235.2
[M+Na-2H]-	465.13513	226.8
[M]+	444.15991	223.6
[M]-	444.16101	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.16774

207.2

[M+Na]+

467.14968

207.3

[M-H]-

443.15318

202.2

[M+NH4]+

462.19428

207.5

[M+K]+

483.12362

208.1

[M+H-H2O]+

427.15772

187.6

[M+HCOO]-

489.15866

209.6

[M+CH3COO]-

503.17431

235.2

[M+Na-2H]-

465.13513

226.8

[M]+

444.15991

223.6

[M]-

444.16101

223.6

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

86632-65-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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