CID 50208

Noboritomycin-b

Structural Information

Molecular Formula
C44H66O14
SMILES
CCC1=C(C(=C(C=C1)C(C)C[C@@H](C)C([C@H](C)C(=O)C(C)[C@@H]2[C@H](C[C@H](C3(O2)C=CC(C4(O3)C([C@H](C(O4)(C)C5C[C@H](C(O5)C(=O)OCC)O)OC)C)O)C)C)O)C(=O)O)O
InChI
InChI=1S/C44H66O14/c1-12-28-14-15-29(33(36(28)49)40(50)51)21(3)18-22(4)34(47)25(7)35(48)26(8)37-23(5)19-24(6)43(56-37)17-16-31(46)44(58-43)27(9)39(53-11)42(10,57-44)32-20-30(45)38(55-32)41(52)54-13-2/h14-17,21-27,30-32,34,37-39,45-47,49H,12-13,18-20H2,1-11H3,(H,50,51)/t21?,22-,23+,24-,25+,26?,27?,30-,31?,32?,34?,37+,38?,39-,42?,43?,44?/m1/s1
InChIKey
AFGBEDQMTFPVJS-SYEWQBDDSA-N
Compound name
6-[(4R,6S)-8-[(2R,9S,10S,12R)-3-[(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]-3-ethyl-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

818.44525 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.45253 274.4
[M+Na]+ 841.43447 274.7
[M+NH4]+ 836.47907 274.9
[M+K]+ 857.40841 278.5
[M-H]- 817.43797 268.9
[M+Na-2H]- 839.41992 290.2
[M]+ 818.44470 273.5
[M]- 818.44580 273.5
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