CID 16069998

N(2')-acetylgentamycin c1a(4+)

Structural Information

Molecular Formula
C21H41N5O8
SMILES
CC(=O)N[C@@H]1CC[C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)CN
InChI
InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
InChIKey
RLGSXXMFPPOROB-JOYMZIHVSA-N
Compound name
N-[(2R,3R,6S)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.2955 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.302776 220.5
[M+Na]+ 514.284718 220.9
[M-H]- 490.288224 213.3
[M+NH4]+ 509.329323 220.6
[M+K]+ 530.258658 223.1
[M+H-H2O]+ 474.292760 208.9
[M+HCOO]- 536.293701 222.7
[M+CH3COO]- 550.309351 254.0
[M+Na-2H]- 512.270166 253.2
[M]+ 491.29495142 231.3
[M]- 491.29604858 231.3
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.