CID 168010294

Cyanochelin a

Structural Information

Molecular Formula
C35H52N6O14
SMILES
CCCCCCCCCCCC1=C(C(=CC=C1)O)C2=N[C@H](CO2)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C(=O)O)O)C(=O)NCC(=O)N[C@@H](CO)[C@@H](C(=O)O)O
InChI
InChI=1S/C35H52N6O14/c1-2-3-4-5-6-7-8-9-10-12-20-13-11-14-23(43)27(20)33-40-22(19-55-33)31(49)37-15-24(44)36-16-26(46)41-28(30(48)35(53)54)32(50)38-17-25(45)39-21(18-42)29(47)34(51)52/h11,13-14,21-22,28-30,42-43,47-48H,2-10,12,15-19H2,1H3,(H,36,44)(H,37,49)(H,38,50)(H,39,45)(H,41,46)(H,51,52)(H,53,54)/t21-,22+,28-,29-,30?/m0/s1
InChIKey
JJPKARAEIBOESM-DENNKUBSSA-N
Compound name
(3S)-4-[[2-[[(1S,2S)-1-carboxy-1,3-dihydroxypropan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-3-[[2-[[2-[[(4R)-2-(2-hydroxy-6-undecylphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.3541 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.36138 270.6
[M+Na]+ 803.34332 267.2
[M-H]- 779.34682 272.1
[M+NH4]+ 798.38792 271.4
[M+K]+ 819.31726 267.3
[M+H-H2O]+ 763.35136 250.8
[M+HCOO]- 825.35230 271.9
[M+CH3COO]- 839.36795 274.8
[M+Na-2H]- 801.32877 298.6
[M]+ 780.35355 294.9
[M]- 780.35465 294.9
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.