CID 505900

A-500359 m-1

Structural Information

Molecular Formula
C23H33N5O12S2
SMILES
CC(=O)NCCSSCCNC(=O)C1=C[C@@H]([C@@H]([C@H](O1)O[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C23H33N5O12S2/c1-10(29)25-4-7-41-42-8-5-26-20(35)12-9-11(30)14(32)22(38-12)40-18(19(24)34)17-16(37-2)15(33)21(39-17)28-6-3-13(31)27-23(28)36/h3,6,9,11,14-18,21-22,30,32-33H,4-5,7-8H2,1-2H3,(H2,24,34)(H,25,29)(H,26,35)(H,27,31,36)/t11-,14-,15+,16-,17-,18+,21+,22+/m0/s1
InChIKey
ZUCKJVVXVVOESY-KQSVRIFWSA-N
Compound name
(2S,3S,4S)-N-[2-(2-acetamidoethyldisulfanyl)ethyl]-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.15674 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.16402 243.2
[M+Na]+ 658.14596 246.8
[M-H]- 634.14946 240.0
[M+NH4]+ 653.19056 245.1
[M+K]+ 674.11990 243.9
[M+H-H2O]+ 618.15400 231.3
[M+HCOO]- 680.15494 246.5
[M+CH3COO]- 694.17059 265.0
[M+Na-2H]- 656.13141 262.3
[M]+ 635.15619 265.4
[M]- 635.15729 265.4
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.