CID 468818

2-hydroxymethyl-5-[n4-(boc-ahppa-1-oxo-6-aminopentyl)cytosin-1'-yl]-1,3-oxathiolane

Structural Information

Molecular Formula
C30H43N5O8S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CC(=O)NCCCCCC(=O)NC2=NC(=O)N(C=C2)[C@H]3CS[C@H](O3)CO)O
InChI
InChI=1S/C30H43N5O8S/c1-30(2,3)43-29(41)32-21(16-20-10-6-4-7-11-20)22(37)17-25(39)31-14-9-5-8-12-24(38)33-23-13-15-35(28(40)34-23)26-19-44-27(18-36)42-26/h4,6-7,10-11,13,15,21-22,26-27,36-37H,5,8-9,12,14,16-19H2,1-3H3,(H,31,39)(H,32,41)(H,33,34,38,40)/t21-,22-,26+,27-/m0/s1
InChIKey
RCWDJPGPAFDRKH-ABMRFVCESA-N
Compound name
tert-butyl N-[(2S,3S)-3-hydroxy-5-[[6-[[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.28326 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.29054 246.5
[M+Na]+ 656.27248 242.0
[M-H]- 632.27598 249.7
[M+NH4]+ 651.31708 242.5
[M+K]+ 672.24642 241.4
[M+H-H2O]+ 616.28052 236.5
[M+HCOO]- 678.28146 252.3
[M+CH3COO]- 692.29711 265.6
[M+Na-2H]- 654.25793 242.4
[M]+ 633.28271 250.2
[M]- 633.28381 250.2
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.