CID 497255

Tri-arginine-aminoglycoside

Structural Information

Molecular Formula
C39H79N17O12
SMILES
CC([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[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)NC(=O)[C@H](CCCN=C(N)N)N)NC(=O)[C@H](CCCN=C(N)N)N)NC(=O)[C@H](CCCN=C(N)N)N)O)O)NC
InChI
InChI=1S/C39H79N17O12/c1-16(49-3)27-24(58)23(57)22(56-33(63)19(42)10-7-13-53-38(47)48)34(66-27)67-28-20(54-31(61)17(40)8-5-11-51-36(43)44)14-21(55-32(62)18(41)9-6-12-52-37(45)46)29(25(28)59)68-35-26(60)30(50-4)39(2,64)15-65-35/h16-30,34-35,49-50,57-60,64H,5-15,40-42H2,1-4H3,(H,54,61)(H,55,62)(H,56,63)(H4,43,44,51)(H4,45,46,52)(H4,47,48,53)/t16?,17-,18-,19-,20+,21-,22+,23+,24-,25+,26-,27+,28-,29+,30-,34+,35-,39+/m0/s1
InChIKey
XXBJTGADKOIQTR-KHSXPEKUSA-N
Compound name
(2S)-2-amino-N-[(1R,2S,3R,4R,5S)-5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-dihydroxy-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-4-[(2S,3S,4S,5S)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

977.60944 Da
Monoisotopic Mass

-9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.61672 279.2
[M+Na]+ 1000.5987 269.5
[M-H]- 976.60216 278.5
[M+NH4]+ 995.64326 277.7
[M+K]+ 1016.5726 282.8
[M+H-H2O]+ 960.60670 263.0
[M+HCOO]- 1022.6076 277.3
[M+CH3COO]- 1036.6233 279.2
[M+Na-2H]- 998.58411 332.3
[M]+ 977.60889 290.2
[M]- 977.60999 290.2
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.