CID 3042009

Antibiotic a-27106

Structural Information

Molecular Formula
C42H72O16
SMILES
CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(COC6C(C(C(C(O6)CO)O)O)O)O)C)C)C
InChI
InChI=1S/C42H72O16/c1-10-40(12-11-29(55-40)39(8)13-14-41(58-39)17-26(44)23(5)35(56-41)24(6)34(51-9)25(7)37(48)49)36-21(3)16-27(53-36)33-20(2)15-22(4)42(50,57-33)19-52-38-32(47)31(46)30(45)28(18-43)54-38/h20-36,38,43-47,50H,10-19H2,1-9H3,(H,48,49)
InChIKey
NHWHEEBAHRSUTF-UHFFFAOYSA-N
Compound name
4-[2-[5-ethyl-5-[5-[6-hydroxy-3,5-dimethyl-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

832.48206 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.48934 271.0
[M+Na]+ 855.47128 270.3
[M-H]- 831.47478 272.9
[M+NH4]+ 850.51588 272.8
[M+K]+ 871.44522 276.5
[M+H-H2O]+ 815.47932 267.2
[M+HCOO]- 877.48026 273.7
[M+CH3COO]- 891.49591 276.8
[M+Na-2H]- 853.45673 293.4
[M]+ 832.48151 277.6
[M]- 832.48261 277.6
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