CID 499917

Kanamycin a derivative

Structural Information

Molecular Formula
C42H84N20O15
SMILES
C1[C@H]([C@@H](C([C@@H]([C@H]1NC(=O)[C@H](CCCN=C(N)N)N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=O)[C@H](CCCN=C(N)N)N)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)NC(=O)[C@H](CCCN=C(N)N)N)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C42H84N20O15/c43-16(5-1-9-55-39(47)48)33(70)59-14-22-26(65)28(67)29(68)38(74-22)77-32-21(61-35(72)18(45)7-3-11-57-41(51)52)13-20(60-34(71)17(44)6-2-10-56-40(49)50)31(30(32)69)76-37-27(66)24(25(64)23(15-63)75-37)62-36(73)19(46)8-4-12-58-42(53)54/h16-32,37-38,63-69H,1-15,43-46H2,(H,59,70)(H,60,71)(H,61,72)(H,62,73)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58)/t16-,17-,18-,19-,20+,21-,22+,23+,24-,25+,26+,27+,28-,29+,30?,31-,32+,37+,38+/m0/s1
InChIKey
LDLZARSZINUBBX-IZXUUFAPSA-N
Compound name
(2S)-2-amino-N-[[(2R,3S,4S,5R,6R)-6-[(1R,3S,4R,6S)-4,6-bis[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[(2S,3R,4S,5S,6R)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1108.6425 Da
Monoisotopic Mass

-12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1109.6498 266.8
[M+Na]+ 1131.6317 253.6
[M-H]- 1107.6352 267.0
[M+NH4]+ 1126.6763 263.5
[M+K]+ 1147.6057 269.9
[M+H-H2O]+ 1091.6398 250.0
[M+HCOO]- 1153.6407 263.0
[M+CH3COO]- 1167.6564 264.8
[M+Na-2H]- 1129.6172 320.9
[M]+ 1108.6420 262.9
[M]- 1108.6430 262.9
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.