CID 150455

N-methyl-valyl-amiclenomycin

Structural Information

Molecular Formula
C16H27N3O3
SMILES
CC(CC1C=CC(C=C1)N)[C@](C(=O)CCCC(=O)O)(N)NC
InChI
InChI=1S/C16H27N3O3/c1-11(10-12-6-8-13(17)9-7-12)16(18,19-2)14(20)4-3-5-15(21)22/h6-9,11-13,19H,3-5,10,17-18H2,1-2H3,(H,21,22)/t11?,12?,13?,16-/m0/s1
InChIKey
IYJXSJJCXYNKBU-NPQGJGQUSA-N
Compound name
(6S)-6-amino-8-(4-aminocyclohexa-2,5-dien-1-yl)-7-methyl-6-(methylamino)-5-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

309.20523 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.21251 175.7
[M+Na]+ 332.19445 176.9
[M-H]- 308.19795 175.7
[M+NH4]+ 327.23905 187.8
[M+K]+ 348.16839 174.8
[M+H-H2O]+ 292.20249 168.5
[M+HCOO]- 354.20343 193.2
[M+CH3COO]- 368.21908 213.3
[M+Na-2H]- 330.17990 174.2
[M]+ 309.20468 171.3
[M]- 309.20578 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.