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 269.8
[M+Na]+ 841.43447 272.0
[M-H]- 817.43797 275.6
[M+NH4]+ 836.47907 273.5
[M+K]+ 857.40841 268.8
[M+H-H2O]+ 801.44251 260.5
[M+HCOO]- 863.44345 274.4
[M+CH3COO]- 877.45910 277.5
[M+Na-2H]- 839.41992 295.8
[M]+ 818.44470 291.2
[M]- 818.44580 291.2
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