CID 3053232

Antibiotic sf 1902a5

Structural Information

Molecular Formula
C34H61N5O9
SMILES
CCCCCCCC[C@H](C(=C)C(=O)N(C)[C@](CC(C)C)(C=O)C(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)CC)N)O
InChI
InChI=1S/C34H61N5O9/c1-9-11-12-13-14-15-16-26(43)23(6)33(48)39(8)34(20-41,17-21(3)4)27(44)18-36-32(47)29(24(7)42)38-30(45)25(19-40)37-31(46)28(35)22(5)10-2/h20-22,24-26,28-29,40,42-43H,6,9-19,35H2,1-5,7-8H3,(H,36,47)(H,37,46)(H,38,45)/t22-,24+,25+,26-,28+,29+,34-/m1/s1
InChIKey
BINCSGXJKYDHCL-GUOYJVKZSA-N
Compound name
(3R)-N-[(3R)-1-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-formyl-5-methyl-2-oxohexan-3-yl]-3-hydroxy-N-methyl-2-methylideneundecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

683.4469 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.45418 232.7
[M+Na]+ 706.43612 246.1
[M-H]- 682.43962 251.3
[M+NH4]+ 701.48072 248.7
[M+K]+ 722.41006 247.8
[M+H-H2O]+ 666.44416 231.8
[M+HCOO]- 728.44510 202.7
[M+CH3COO]- 742.46075 291.0
[M+Na-2H]- 704.42157 225.8
[M]+ 683.44635 224.5
[M]- 683.44745 224.5
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