CID 5482409

N-myristoyl-ala-glu-ala-met-ser-gln-oh

Structural Information

Molecular Formula
C38H67N7O12S
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)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C38H67N7O12S/c1-5-6-7-8-9-10-11-12-13-14-15-16-31(48)40-24(2)33(51)42-26(18-20-32(49)50)35(53)41-25(3)34(52)43-27(21-22-58-4)36(54)45-29(23-46)37(55)44-28(38(56)57)17-19-30(39)47/h24-29,46H,5-23H2,1-4H3,(H2,39,47)(H,40,48)(H,41,53)(H,42,51)(H,43,52)(H,44,55)(H,45,54)(H,49,50)(H,56,57)/t24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
GZHCVANNMJWMDQ-AQRCPPRCSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.45685 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.46413 277.3
[M+Na]+ 868.44607 273.8
[M-H]- 844.44957 281.3
[M+NH4]+ 863.49067 279.1
[M+K]+ 884.42001 269.4
[M+H-H2O]+ 828.45411 257.5
[M+HCOO]- 890.45505 279.4
[M+CH3COO]- 904.47070 315.4
[M+Na-2H]- 866.43152 316.2
[M]+ 845.45630 312.4
[M]- 845.45740 312.4
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.