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]+ 310.212506 175.7
[M+Na]+ 332.194448 176.9
[M-H]- 308.197954 175.7
[M+NH4]+ 327.239053 187.8
[M+K]+ 348.168388 174.8
[M+H-H2O]+ 292.202490 168.5
[M+HCOO]- 354.203431 193.2
[M+CH3COO]- 368.219081 213.3
[M+Na-2H]- 330.179896 174.2
[M]+ 309.20468142 171.3
[M]- 309.20577858 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.