PubChemLite - 24429-05-8 (C18H30N8O6S)

Structural Information

Molecular Formula

SMILES

CCNC1=NC(=NC(=N1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)NC(C)C

InChI

InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11-/m0/s1

InChIKey

WDLCRTLULMGVMR-QWRGUYRKSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic 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]+	487.20818	207.4
[M+Na]+	509.19012	205.1
[M-H]-	485.19362	203.1
[M+NH4]+	504.23472	207.2
[M+K]+	525.16406	204.2
[M+H-H2O]+	469.19816	197.2
[M+HCOO]-	531.19910	216.4
[M+CH3COO]-	545.21475	248.8
[M+Na-2H]-	507.17557	203.4
[M]+	486.20035	207.4
[M]-	486.20145	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.20818

207.4

[M+Na]+

509.19012

205.1

[M-H]-

485.19362

203.1

[M+NH4]+

504.23472

207.2

[M+K]+

525.16406

204.2

[M+H-H2O]+

469.19816

197.2

[M+HCOO]-

531.19910

216.4

[M+CH3COO]-

545.21475

248.8

[M+Na-2H]-

507.17557

203.4

[M]+

486.20035

207.4

[M]-

486.20145

207.4

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

24429-05-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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