CID 6913767

Rimocidin, sulfate, hydrate, antibiotic from streptomyces rimosus

Structural Information

Molecular Formula
C39H61NO14
SMILES
CCCC1C/C=C\C=C/C=C\C=C/C(CC(C(C(CC(=O)CC(CCCC(=O)CC(C(C(=O)O1)CC)O)O)O)C(=O)O)O)OC2C(C(C(C(O2)C)O)N)O
InChI
InChI=1S/C39H61NO14/c1-4-14-27-17-11-9-7-6-8-10-12-18-28(54-39-36(48)34(40)35(47)23(3)52-39)22-32(46)33(37(49)50)31(45)21-26(43)19-24(41)15-13-16-25(42)20-30(44)29(5-2)38(51)53-27/h6-12,18,23-24,27-36,39,41,44-48H,4-5,13-17,19-22,40H2,1-3H3,(H,49,50)/b7-6-,10-8-,11-9-,18-12-
InChIKey
NFPGARBTLUEZRE-QTCWJMJHSA-N
Compound name
(19Z,21Z,23Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

767.4092 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.41648 280.0
[M+Na]+ 790.39842 283.2
[M-H]- 766.40192 275.5
[M+NH4]+ 785.44302 279.0
[M+K]+ 806.37236 268.3
[M+H-H2O]+ 750.40646 253.3
[M+HCOO]- 812.40740 280.0
[M+CH3COO]- 826.42305 283.0
[M+Na-2H]- 788.38387 301.4
[M]+ 767.40865 286.0
[M]- 767.40975 286.0
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.