CID 168010249

Desoxydysinosin b

Structural Information

Molecular Formula
C31H52N6O14S
SMILES
CC(C)C(C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCC3=CCN(C3)C(=N)N)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C(COS(=O)(=O)O)OC
InChI
InChI=1S/C31H52N6O14S/c1-15(2)23(35-28(43)22(48-3)14-49-52(45,46)47)29(44)37-19-11-18(50-30-26(41)25(40)24(39)21(13-38)51-30)5-4-17(19)10-20(37)27(42)34-8-6-16-7-9-36(12-16)31(32)33/h7,15,17-26,30,38-41H,4-6,8-14H2,1-3H3,(H3,32,33)(H,34,42)(H,35,43)(H,45,46,47)/t17-,18+,19-,20-,21+,22?,23?,24+,25-,26+,30+/m0/s1
InChIKey
CLSJQIQCDHNIHY-QRFQPTPCSA-N
Compound name
[3-[[1-[(2S,3aS,6R,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.32623 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.33351 258.8
[M+Na]+ 787.31545 258.2
[M-H]- 763.31895 257.1
[M+NH4]+ 782.36005 259.6
[M+K]+ 803.28939 261.0
[M+H-H2O]+ 747.32349 242.0
[M+HCOO]- 809.32443 260.5
[M+CH3COO]- 823.34008 263.7
[M+Na-2H]- 785.30090 278.6
[M]+ 764.32568 276.3
[M]- 764.32678 276.3
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.