CID 493502

3'-azido-3-n-(6-bromohexyl)-3'-deoxythymidine-5'-(phenylmethoxyalaninyl)phosphate

Structural Information

Molecular Formula
C26H36BrN6O8P
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCBr)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=CC=C3)N=[N+]=[N-]
InChI
InChI=1S/C26H36BrN6O8P/c1-18-16-33(26(36)32(24(18)34)14-10-5-4-9-13-27)23-15-21(29-31-28)22(40-23)17-39-42(37,30-19(2)25(35)38-3)41-20-11-7-6-8-12-20/h6-8,11-12,16,19,21-23H,4-5,9-10,13-15,17H2,1-3H3,(H,30,37)/t19?,21-,22+,23+,42?/m0/s1
InChIKey
XDEJQYWUCXPKMA-GHYGQFBCSA-N
Compound name
methyl 2-[[[(2S,3S,5R)-3-azido-5-[3-(6-bromohexyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.15155 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.15883 249.5
[M+Na]+ 693.14077 251.1
[M-H]- 669.14427 259.6
[M+NH4]+ 688.18537 250.4
[M+K]+ 709.11471 238.2
[M+H-H2O]+ 653.14881 243.8
[M+HCOO]- 715.14975 272.1
[M+CH3COO]- 729.16540 267.3
[M+Na-2H]- 691.12622 250.9
[M]+ 670.15100 272.3
[M]- 670.15210 272.3
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.