CID 173379

Antibiotic x-14766a

Structural Information

Molecular Formula
C43H63ClO14
SMILES
CCOC(=O)C1[C@@H](C[C@@H](O1)[C@@]2([C@@H]([C@H](C3(O2)[C@@H](C=C[C@]4(O3)[C@@H](C[C@@H]([C@H](O4)[C@@H](C)C(=O)[C@@H](C)[C@H]([C@H](C)C[C@H](C)C5=C(C=C(C(=C5C(=O)O)O)C)Cl)O)C)C)O)C)OC)C)O
InChI
InChI=1S/C43H63ClO14/c1-12-54-40(52)37-28(45)18-30(55-37)41(10)38(53-11)26(9)43(57-41)29(46)13-14-42(58-43)23(6)16-22(5)36(56-42)25(8)35(49)24(7)33(47)20(3)15-19(2)31-27(44)17-21(4)34(48)32(31)39(50)51/h13-14,17,19-20,22-26,28-30,33,36-38,45-48H,12,15-16,18H2,1-11H3,(H,50,51)/t19-,20+,22-,23+,24-,25-,26+,28+,29+,30+,33-,36-,37?,38+,41+,42-,43?/m0/s1
InChIKey
NZHCPUBOSWFGNA-MKODDJJXSA-N
Compound name
3-chloro-2-[(2S,4R,5S,6S,8R)-8-[(1R,2R,3R,7R,9S,10S,12R,15R)-3-[(2R,4R)-5-ethoxycarbonyl-4-hydroxyoxolan-2-yl]-15-hydroxy-2-methoxy-1,3,10,12-tetramethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6-hydroxy-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

838.3906 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.39788 256.1
[M+Na]+ 861.37982 256.5
[M+NH4]+ 856.42442 256.8
[M+K]+ 877.35376 261.7
[M-H]- 837.38332 250.8
[M+Na-2H]- 859.36527 273.4
[M]+ 838.39005 255.2
[M]- 838.39115 255.2
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