CID 84020

14-hydroxy-6-0-methylerthromycin a

Structural Information

Molecular Formula
C38H69NO14
SMILES
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]2(C)OC)C)C)O)(C)O)C(C)O)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O)N(C)C
InChI
InChI=1S/C38H69NO14/c1-18-16-37(9,48-14)32(53-35-28(42)25(39(11)12)15-19(2)49-35)21(4)29(51-26-17-36(8,47-13)31(44)24(7)50-26)22(5)34(45)52-33(23(6)40)38(10,46)30(43)20(3)27(18)41/h18-26,28-33,35,40,42-44,46H,15-17H2,1-14H3/t18-,19-,20+,21+,22-,23?,24+,25+,26+,28-,29+,30-,31+,32-,33-,35+,36-,37-,38+/m1/s1
InChIKey
BLPFDXNVUDZBII-KNPZYKNQSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-14-(1-hydroxyethyl)-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

59
References

114
Patents

763.4718 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.47908 267.9
[M+Na]+ 786.46102 271.8
[M-H]- 762.46452 265.3
[M+NH4]+ 781.50562 268.3
[M+K]+ 802.43496 253.2
[M+H-H2O]+ 746.46906 253.5
[M+HCOO]- 808.47000 269.6
[M+CH3COO]- 822.48565 295.8
[M+Na-2H]- 784.44647 297.4
[M]+ 763.47125 274.1
[M]- 763.47235 274.1
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.