CID 3070093

Antibiotic 299b

Structural Information

Molecular Formula
C40H78O18S4
SMILES
CC(CCCCCCCC(CC1CCCCCCCCCCCC(CC(CCCCCCCCCCCCCC(=O)O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C40H78O18S4/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/h35-39H,2-34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
MFTMQPMRSOHMJY-UHFFFAOYSA-N
Compound name
[2-(2,10-disulfooxyundecyl)-30-oxo-14-sulfooxy-oxacyclotriacont-16-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

974.4071 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.41438 256.3
[M+Na]+ 997.39632 263.1
[M-H]- 973.39982 255.8
[M+NH4]+ 992.44092 257.4
[M+K]+ 1013.3703 243.8
[M+H-H2O]+ 957.40436 231.3
[M+HCOO]- 1019.4053 258.8
[M+CH3COO]- 1033.4210 279.0
[M+Na-2H]- 995.38177 272.9
[M]+ 974.40655 268.2
[M]- 974.40765 268.2
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

No patent data available for this compound.