CID 503958

Chembl3392164

Structural Information

Molecular Formula
C43H62N7O16PS
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)N(C(=O)C)C(=O)OC(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C43H62N7O16PS/c1-25-23-48(36(55)45-33(25)52)32-22-29(46-47-44)31(62-32)24-61-67(59,60-19-20-68-35(54)40(3,4)5)66-28-17-15-27(16-18-28)21-30(49(26(2)51)37(56)63-41(6,7)8)34(53)50(38(57)64-42(9,10)11)39(58)65-43(12,13)14/h15-18,23,29-32H,19-22,24H2,1-14H3,(H,45,52,55)/t29-,30-,31+,32+,67?/m0/s1
InChIKey
LINBQXQAQWEBLL-DPDVNABXSA-N
Compound name
S-[2-[[4-[(2S)-2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenoxy]-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

995.37115 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.37843 262.3
[M+Na]+ 1018.3604 267.9
[M-H]- 994.36387 270.7
[M+NH4]+ 1013.4050 267.8
[M+K]+ 1034.3343 254.3
[M+H-H2O]+ 978.36841 246.6
[M+HCOO]- 1040.3694 268.8
[M+CH3COO]- 1054.3850 323.0
[M+Na-2H]- 1016.3458 297.7
[M]+ 995.37060 302.3
[M]- 995.37170 302.3
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.