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
1
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]+ 528.13298 206.2
[M+Na]+ 550.11492 204.5
[M-H]- 526.11842 199.0
[M+NH4]+ 545.15952 205.1
[M+K]+ 566.08886 201.1
[M+H-H2O]+ 510.12296 199.3
[M+HCOO]- 572.12390 205.1
[M+CH3COO]- 586.13955 240.9
[M+Na-2H]- 548.10037 203.8
[M]+ 527.12515 207.2
[M]- 527.12625 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.