CID 10439039

Dysinosin a

Structural Information

Molecular Formula
C26H45N6O10S
SMILES
CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H]([C@H](C[C@H]2C[C@H]1C(=O)NCCC3=CC[N+](=C(N)N)C3)O)O)NC(=O)[C@@H](COS(=O)(=O)O)OC
InChI
InChI=1S/C26H44N6O10S/c1-14(2)8-17(30-24(36)22(41-3)13-42-43(38,39)40)25(37)32-18-11-21(34)20(33)10-16(18)9-19(32)23(35)29-6-4-15-5-7-31(12-15)26(27)28/h5,14,16-22,33-34H,4,6-13H2,1-3H3,(H6,27,28,29,30,35,36,38,39,40)/p+1/t16-,17-,18+,19+,20+,21+,22-/m1/s1
InChIKey
FJKGWCOVORXKMM-FAWMDMTCSA-O
Compound name
[(2R)-3-[[(2R)-1-[(2S,3aR,5S,6S,7aS)-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

633.2918 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.29908 234.3
[M+Na]+ 656.28102 238.0
[M-H]- 632.28452 232.1
[M+NH4]+ 651.32562 237.1
[M+K]+ 672.25496 238.1
[M+H-H2O]+ 616.28906 217.2
[M+HCOO]- 678.29000 238.5
[M+CH3COO]- 692.30565 259.6
[M+Na-2H]- 654.26647 254.1
[M]+ 633.29125 267.9
[M]- 633.29235 267.9
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.