CID 5481014

2-hydroxymethyl-5-[n4-(cbztyr-val-sta-ala-sta)cytosin-1'-yl]-1,3-oxathiolane

Structural Information

Molecular Formula
C49H70N8O13S
SMILES
C[C@@H](C(=O)NC(CC(C)C)[C@H](CC(=O)NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)CO)O)NC(=O)C[C@@H](C(CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C49H70N8O13S/c1-27(2)19-34(38(61)23-41(63)54-39-17-18-57(48(67)55-39)42-26-71-43(24-58)70-42)51-45(64)30(7)50-40(62)22-37(60)35(20-28(3)4)52-47(66)44(29(5)6)56-46(65)36(21-31-13-15-33(59)16-14-31)53-49(68)69-25-32-11-9-8-10-12-32/h8-18,27-30,34-38,42-44,58-61H,19-26H2,1-7H3,(H,50,62)(H,51,64)(H,52,66)(H,53,68)(H,56,65)(H,54,55,63,67)/t30-,34?,35?,36-,37-,38-,42+,43-,44-/m0/s1
InChIKey
UIWCCJXDSOZKPW-XKOQATFHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-3-hydroxy-1-[[(2S)-1-[[(3S)-3-hydroxy-1-[[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1010.47833 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.4856 318.9
[M+Na]+ 1033.4675 318.7
[M-H]- 1009.4711 325.8
[M+NH4]+ 1028.5122 322.4
[M+K]+ 1049.4415 313.2
[M+H-H2O]+ 993.47559 295.7
[M+HCOO]- 1055.4765 321.5
[M+CH3COO]- 1069.4922 323.0
[M+Na-2H]- 1031.4530 351.4
[M]+ 1010.4778 364.5
[M]- 1010.4789 364.5
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.