CID 3049767

6'-n-(2-hydroxyethyl)sisomicin

Structural Information

Molecular Formula
C21H41N5O8
SMILES
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNCCO)N)N)N)O
InChI
InChI=1S/C21H41N5O8/c1-21(30)9-31-20(15(29)18(21)25-2)34-17-13(24)7-12(23)16(14(17)28)33-19-11(22)4-3-10(32-19)8-26-5-6-27/h3,11-20,25-30H,4-9,22-24H2,1-2H3
InChIKey
DWSIEZPHSFCNAT-UHFFFAOYSA-N
Compound name
2-[4,6-diamino-3-[[3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.2955 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.30278 218.8
[M+Na]+ 514.28472 219.9
[M-H]- 490.28822 211.0
[M+NH4]+ 509.32932 219.0
[M+K]+ 530.25866 222.6
[M+H-H2O]+ 474.29276 207.5
[M+HCOO]- 536.29370 221.1
[M+CH3COO]- 550.30935 251.8
[M+Na-2H]- 512.27017 250.9
[M]+ 491.29495 228.8
[M]- 491.29605 228.8
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.