CID 5482411

N-myr-ala-glu-ala-met-oh

Structural Information

Molecular Formula
C30H54N4O8S
SMILES
CCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O
InChI
InChI=1S/C30H54N4O8S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(35)31-21(2)27(38)33-23(17-18-26(36)37)29(40)32-22(3)28(39)34-24(30(41)42)19-20-43-4/h21-24H,5-20H2,1-4H3,(H,31,35)(H,32,40)(H,33,38)(H,34,39)(H,36,37)(H,41,42)/t21-,22-,23-,24-/m0/s1
InChIKey
QKCVPAWCTWGGOT-ZJZGAYNASA-N
Compound name
(4S)-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.3662 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.37348 255.5
[M+Na]+ 653.35542 265.3
[M-H]- 629.35892 262.3
[M+NH4]+ 648.40002 264.3
[M+K]+ 669.32936 264.2
[M+H-H2O]+ 613.36346 254.8
[M+HCOO]- 675.36440 234.9
[M+CH3COO]- 689.38005 273.7
[M+Na-2H]- 651.34087 243.0
[M]+ 630.36565 246.8
[M]- 630.36675 246.8
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.