CID 131770007

Norerythromycin

Structural Information

Molecular Formula
C35H63NO13
SMILES
CC[C@H]1[C@]([C@H]([C@H](C(=O)[C@H](C[C@]([C@H]([C@H]([C@H]([C@H](C(=O)O1)C)O[C@@H]2C[C@]([C@@H]([C@H](O2)C)O)(C)OC)C)O[C@@H]3[C@H]([C@@H](C[C@@H](O3)C)N)O)(C)O)C)C)O)(C)O
InChI
InChI=1S/C35H63NO13/c1-12-23-35(10,43)28(39)18(4)25(37)16(2)14-33(8,42)30(49-32-26(38)22(36)13-17(3)45-32)19(5)27(20(6)31(41)47-23)48-24-15-34(9,44-11)29(40)21(7)46-24/h16-24,26-30,32,38-40,42-43H,12-15,36H2,1-11H3/t16-,17-,18-,19-,20+,21+,22+,23-,24+,26-,27+,28-,29+,30-,32+,33-,34-,35-/m0/s1
InChIKey
NAZBWJMUFFNFTC-RDEJFGNWSA-N
Compound name
(3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

705.42993 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.43721 256.0
[M+Na]+ 728.41915 260.3
[M-H]- 704.42265 251.2
[M+NH4]+ 723.46375 255.9
[M+K]+ 744.39309 243.6
[M+H-H2O]+ 688.42719 242.1
[M+HCOO]- 750.42813 257.5
[M+CH3COO]- 764.44378 282.2
[M+Na-2H]- 726.40460 284.0
[M]+ 705.42938 258.6
[M]- 705.43048 258.6
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