CID 6448310

Antibiotic mg 299a

Structural Information

Molecular Formula
C40H76O18S4
SMILES
CC(CCCCCCCC(CC1CCCCCCCCCCCC(CC(CCCCCCCCCCC/C=C/C(=O)O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C40H76O18S4/c1-35(55-59(42,43)44)27-21-15-14-19-25-29-37(56-60(45,46)47)33-36-28-22-16-10-7-5-8-12-18-24-31-39(58-62(51,52)53)34-38(57-61(48,49)50)30-23-17-11-6-3-2-4-9-13-20-26-32-40(41)54-36/h26,32,35-39H,2-25,27-31,33-34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b32-26+
InChIKey
WHOLNYBWJNOKGN-HMZBKAONSA-N
Compound name
[(28E)-2-(2,10-disulfooxyundecyl)-30-oxo-14-sulfooxy-1-oxacyclotriacont-28-en-16-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.3915 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.39878 255.8
[M+Na]+ 995.38072 263.2
[M-H]- 971.38422 255.8
[M+NH4]+ 990.42532 257.2
[M+K]+ 1011.3547 243.5
[M+H-H2O]+ 955.38876 230.8
[M+HCOO]- 1017.3897 258.6
[M+CH3COO]- 1031.4054 278.6
[M+Na-2H]- 993.36617 272.3
[M]+ 972.39095 269.1
[M]- 972.39205 269.1
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.