CID 168010244

Desoxydysinosin c

Structural Information

Molecular Formula
C25H42N6O9S
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)NC(=O)C(COS(=O)(=O)O)OC
InChI
InChI=1S/C25H42N6O9S/c1-14(2)21(29-23(34)20(39-3)13-40-41(36,37)38)24(35)31-18-11-17(32)5-4-16(18)10-19(31)22(33)28-8-6-15-7-9-30(12-15)25(26)27/h7,14,16-21,32H,4-6,8-13H2,1-3H3,(H3,26,27)(H,28,33)(H,29,34)(H,36,37,38)/t16-,17+,18-,19-,20?,21?/m0/s1
InChIKey
BPRGGSWUMFHOJH-SKZYFWNGSA-N
Compound name
[3-[[1-[(2S,3aS,6R,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-6-hydroxy-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

602.2734 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.28068 229.3
[M+Na]+ 625.26262 231.4
[M-H]- 601.26612 227.6
[M+NH4]+ 620.30722 231.0
[M+K]+ 641.23656 231.6
[M+H-H2O]+ 585.27066 210.7
[M+HCOO]- 647.27160 232.6
[M+CH3COO]- 661.28725 264.2
[M+Na-2H]- 623.24807 246.7
[M]+ 602.27285 252.0
[M]- 602.27395 252.0
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.