CID 472325

Dimethyl (2s)-2-[({[(1s)-1,2-bis(methoxycarbonyl)ethyl]amino}{[3-(azadiazomvinyl)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-2-yl]methoxy}carbonyl)amino]butane-1,4-dioate

Structural Information

Molecular Formula
C22H32N7O13P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC(=O)OC)C(=O)OC)N[C@@H](CC(=O)OC)C(=O)OC)N=[N+]=[N-]
InChI
InChI=1S/C22H32N7O13P/c1-11-9-29(22(35)24-19(11)32)16-6-12(25-28-23)15(42-16)10-41-43(36,26-13(20(33)39-4)7-17(30)37-2)27-14(21(34)40-5)8-18(31)38-3/h9,12-16H,6-8,10H2,1-5H3,(H,24,32,35)(H2,26,27,36)/t12-,13-,14-,15+,16+/m0/s1
InChIKey
LNYCTQPRQHHAMM-RFBLXINOSA-N
Compound name
dimethyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl]amino]phosphoryl]amino]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.17957 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.18685 230.0
[M+Na]+ 656.16879 230.4
[M-H]- 632.17229 230.8
[M+NH4]+ 651.21339 232.2
[M+K]+ 672.14273 226.5
[M+H-H2O]+ 616.17683 215.5
[M+HCOO]- 678.17777 233.9
[M+CH3COO]- 692.19342 266.7
[M+Na-2H]- 654.15424 257.5
[M]+ 633.17902 256.9
[M]- 633.18012 256.9
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.