CID 460988

Bis-azt 4-prcoo-bz phosphate

Structural Information

Molecular Formula
C31H37N10O12P
SMILES
CCCC(=O)OC1=CC=C(C=C1)COP(=O)(OC[C@H]2[C@@H](C[C@H](O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-])OC[C@@H]4[C@H](C[C@@H](O4)N5C=C(C(=O)NC5=O)C)N=[N+]=[N-]
InChI
InChI=1S/C31H37N10O12P/c1-4-5-27(42)51-20-8-6-19(7-9-20)14-48-54(47,49-15-23-21(36-38-32)10-25(52-23)40-12-17(2)28(43)34-30(40)45)50-16-24-22(37-39-33)11-26(53-24)41-13-18(3)29(44)35-31(41)46/h6-9,12-13,21-26H,4-5,10-11,14-16H2,1-3H3,(H,34,43,45)(H,35,44,46)/t21-,22+,23+,24-,25+,26-,54?
InChIKey
NZVNXRMOYNPSIM-NYUTYHPFSA-N
Compound name
[4-[[[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl]phenyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.23303 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.24031 250.1
[M+Na]+ 795.22225 254.7
[M-H]- 771.22575 250.3
[M+NH4]+ 790.26685 254.3
[M+K]+ 811.19619 252.9
[M+H-H2O]+ 755.23029 238.9
[M+HCOO]- 817.23123 255.5
[M+CH3COO]- 831.24688 286.2
[M+Na-2H]- 793.20770 278.7
[M]+ 772.23248 289.3
[M]- 772.23358 289.3
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.