CID 503957

Chembl3392160

Structural Information

Molecular Formula
C41H60N7O15PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCSC(=O)C(C)(C)C)OC3=CC=C(C=C3)C[C@@H](C(=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C41H60N7O15PS/c1-24-22-47(34(52)44-31(24)49)30-21-27(45-46-42)29(59-30)23-58-64(56,57-18-19-65-33(51)38(2,3)4)63-26-16-14-25(15-17-26)20-28(43-35(53)60-39(5,6)7)32(50)48(36(54)61-40(8,9)10)37(55)62-41(11,12)13/h14-17,22,27-30H,18-21,23H2,1-13H3,(H,43,53)(H,44,49,52)/t27-,28-,29+,30+,64?/m0/s1
InChIKey
LVUPWALRQRZADM-VLVPLJRCSA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[4-[(2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

953.3606 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.36788 262.7
[M+Na]+ 976.34982 268.9
[M-H]- 952.35332 269.4
[M+NH4]+ 971.39442 267.9
[M+K]+ 992.32376 256.3
[M+H-H2O]+ 936.35786 247.1
[M+HCOO]- 998.35880 268.9
[M+CH3COO]- 1012.3745 316.1
[M+Na-2H]- 974.33527 295.8
[M]+ 953.36005 300.1
[M]- 953.36115 300.1
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.