CID 129900886

Streptcytosine a

Structural Information

Molecular Formula
C30H42N6O9
SMILES
C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)C3=CC=C(C=C3)N4CN[C@@](C4=O)(C)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)N(C)C)O)O
InChI
InChI=1S/C30H42N6O9/c1-16-20(45-27-25(39)24(38)23(34(4)5)17(2)44-27)10-11-22(43-16)35-13-12-21(33-29(35)42)32-26(40)18-6-8-19(9-7-18)36-15-31-30(3,14-37)28(36)41/h6-9,12-13,16-17,20,22-25,27,31,37-39H,10-11,14-15H2,1-5H3,(H,32,33,40,42)/t16-,17-,20+,22-,23-,24+,25-,27-,30+/m1/s1
InChIKey
BXDVRSOGLZXUTQ-UWKAOFNYSA-N
Compound name
N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-4-[(4S)-4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.30133 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.30861 236.1
[M+Na]+ 653.29055 239.2
[M-H]- 629.29405 228.6
[M+NH4]+ 648.33515 235.9
[M+K]+ 669.26449 231.7
[M+H-H2O]+ 613.29859 220.7
[M+HCOO]- 675.29953 237.7
[M+CH3COO]- 689.31518 271.2
[M+Na-2H]- 651.27600 250.4
[M]+ 630.30078 249.1
[M]- 630.30188 249.1
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.