CID 75124280

Rosaramicin butyrate

Structural Information

Molecular Formula
C35H57NO10
SMILES
CCCC(=O)O[C@@H]1[C@H](C[C@H](O[C@H]1O[C@@H]2[C@H]([C@@H](CC(=O)O[C@@H]([C@H]([C@H]3[C@@](O3)(/C=C/C(=O)[C@@H](C[C@@H]2CC=O)C)C)C)CC)O)C)C)N(C)C
InChI
InChI=1S/C35H57NO10/c1-10-12-29(40)44-32-25(36(8)9)18-21(4)42-34(32)45-31-22(5)27(39)19-30(41)43-28(11-2)23(6)33-35(7,46-33)15-13-26(38)20(3)17-24(31)14-16-37/h13,15-16,20-25,27-28,31-34,39H,10-12,14,17-19H2,1-9H3/b15-13+/t20-,21-,22+,23-,24+,25+,27-,28-,31-,32-,33+,34+,35+/m1/s1
InChIKey
BXRFQJOFRKZZPI-MZWZJCGPSA-N
Compound name
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-6-methyloxan-3-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

790
Patents

651.39825 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.40553 247.1
[M+Na]+ 674.38747 250.4
[M-H]- 650.39097 254.5
[M+NH4]+ 669.43207 240.8
[M+K]+ 690.36141 253.7
[M+H-H2O]+ 634.39551 246.3
[M+HCOO]- 696.39645 250.3
[M+CH3COO]- 710.41210 274.9
[M+Na-2H]- 672.37292 238.3
[M]+ 651.39770 255.0
[M]- 651.39880 255.0
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

patents stripe