CID 10370209

3'-desamine-3-ene-decladinoseazithromycin

Structural Information

Molecular Formula
C28H51NO9
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H](C=C[C@H](O2)C)O)(C)O)C)C)C)O)(C)O
InChI
InChI=1S/C28H51NO9/c1-10-21-28(8,35)23(32)19(6)29(9)14-15(2)13-27(7,34)24(17(4)22(31)18(5)25(33)37-21)38-26-20(30)12-11-16(3)36-26/h11-12,15-24,26,30-32,34-35H,10,13-14H2,1-9H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,24-,26+,27-,28-/m1/s1
InChIKey
WJIHIEWIEXYURU-YTYMPLCASA-N
Compound name
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-11-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

545.3564 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.36368 231.8
[M+Na]+ 568.34562 236.4
[M-H]- 544.34912 231.1
[M+NH4]+ 563.39022 232.5
[M+K]+ 584.31956 237.3
[M+H-H2O]+ 528.35366 231.1
[M+HCOO]- 590.35460 231.0
[M+CH3COO]- 604.37025 243.7
[M+Na-2H]- 566.33107 222.5
[M]+ 545.35585 229.1
[M]- 545.35695 229.1
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

patents stripe