CID 154699590

Ns00117346

Structural Information

Molecular Formula
C19H25N7O7S2
SMILES
C/C(=C/C(SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)SC1=NC=NC2=C1NC=N2)/O
InChI
InChI=1S/C19H25N7O7S2/c1-9(27)4-14(35-18-15-16(23-7-22-15)24-8-25-18)34-6-11(17(31)21-5-13(29)30)26-12(28)3-2-10(20)19(32)33/h4,7-8,10-11,14,27H,2-3,5-6,20H2,1H3,(H,21,31)(H,26,28)(H,29,30)(H,32,33)(H,22,23,24,25)/b9-4-
InChIKey
FICKONRFBIVKSW-WTKPLQERSA-N
Compound name
2-amino-5-[[1-(carboxymethylamino)-3-[(Z)-3-hydroxy-1-(7H-purin-6-ylsulfanyl)but-2-enyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

527.1257 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.132976 206.2
[M+Na]+ 550.114918 204.5
[M-H]- 526.118424 199.0
[M+NH4]+ 545.159523 205.1
[M+K]+ 566.088858 201.1
[M+H-H2O]+ 510.122960 199.3
[M+HCOO]- 572.123901 205.1
[M+CH3COO]- 586.139551 240.9
[M+Na-2H]- 548.100366 203.8
[M]+ 527.12515142 207.2
[M]- 527.12624858 207.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.