CID 11212932

Cx-sam

Structural Information

Molecular Formula
C16H23N6O7S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[S+](CC[C@@H](C(=O)O)N)CC(=O)O)O)O)N
InChI
InChI=1S/C16H22N6O7S/c17-7(16(27)28)1-2-30(4-9(23)24)3-8-11(25)12(26)15(29-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,25-26H,1-4,17H2,(H3-,18,19,20,23,24,27,28)/p+1/t7-,8+,11+,12+,15+,30?/m0/s1
InChIKey
VFFTYSZNZJBRBG-DYXDMYNLSA-O
Compound name
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(carboxymethyl)sulfanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

18
Patents

443.1349 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.14218 192.6
[M+Na]+ 466.12412 197.6
[M+NH4]+ 461.16872 193.6
[M+K]+ 482.09806 202.9
[M-H]- 442.12762 191.7
[M+Na-2H]- 464.10957 190.2
[M]+ 443.13435 192.7
[M]- 443.13545 192.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.