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]+ 492.30278 220.5
[M+Na]+ 514.28472 220.9
[M-H]- 490.28822 213.3
[M+NH4]+ 509.32932 220.6
[M+K]+ 530.25866 223.1
[M+H-H2O]+ 474.29276 208.9
[M+HCOO]- 536.29370 222.7
[M+CH3COO]- 550.30935 254.0
[M+Na-2H]- 512.27017 253.2
[M]+ 491.29495 231.3
[M]- 491.29605 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.