CID 6602305

Kitasamycin tartrate

Structural Information

Molecular Formula
C36H61NO12
SMILES
C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@@H]3CC([C@@H]([C@H](O3)C)O)(C)C)N(C)C)O)CC=O)C)O
InChI
InChI=1S/C36H61NO12/c1-20-17-24(15-16-38)32(33(44-9)26(40)18-27(41)45-21(2)13-11-10-12-14-25(20)39)49-35-30(42)29(37(7)8)31(22(3)47-35)48-28-19-36(5,6)34(43)23(4)46-28/h10-12,14,16,20-26,28-35,39-40,42-43H,13,15,17-19H2,1-9H3/b11-10+,14-12+/t20-,21-,22-,23-,24+,25+,26-,28-,29-,30-,31-,32+,33+,34-,35+/m1/s1
InChIKey
ZXFBSSJLDLIVJT-CDSZVNFYSA-N
Compound name
2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2R,5S,6R)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

699.4194 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.42668 279.3
[M+Na]+ 722.40862 282.7
[M-H]- 698.41212 274.7
[M+NH4]+ 717.45322 279.0
[M+K]+ 738.38256 267.2
[M+H-H2O]+ 682.41666 261.4
[M+HCOO]- 744.41760 280.0
[M+CH3COO]- 758.43325 280.1
[M+Na-2H]- 720.39407 303.6
[M]+ 699.41885 285.5
[M]- 699.41995 285.5
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.