CID 91820052

[(4s)-4-amino-5-[[(2s,3s,6r)-6-(4-amino-2-oxopyrimidin-1-yl)-2-carboxy-3,6-dihydro-2h-pyran-3-yl]amino]-3-methyl-5-oxopentyl]-(diaminomethylidene)-methylazanium

Structural Information

Molecular Formula
C18H29N8O5
SMILES
CC(CC[N+](=C(N)N)C)[C@@H](C(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N
InChI
InChI=1S/C18H28N8O5/c1-9(5-7-25(2)17(21)22)13(20)15(27)23-10-3-4-12(31-14(10)16(28)29)26-8-6-11(19)24-18(26)30/h3-4,6,8-10,12-14H,5,7,20H2,1-2H3,(H7,19,21,22,23,24,27,28,29,30)/p+1/t9?,10-,12+,13-,14-/m0/s1
InChIKey
GNMYYZKXLUDIIE-SEZOBRLKSA-O
Compound name
[(4S)-4-amino-5-[[(2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-2-carboxy-3,6-dihydro-2H-pyran-3-yl]amino]-3-methyl-5-oxopentyl]-(diaminomethylidene)-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

437.2261 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.23338 202.3
[M+Na]+ 460.21532 202.3
[M-H]- 436.21882 205.5
[M+NH4]+ 455.25992 204.1
[M+K]+ 476.18926 197.5
[M+H-H2O]+ 420.22336 194.1
[M+HCOO]- 482.22430 218.0
[M+CH3COO]- 496.23995 240.1
[M+Na-2H]- 458.20077 200.4
[M]+ 437.22555 194.4
[M]- 437.22665 194.4
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.