CID 5479218

Ac-gln-asn-sta-val-nh2

Structural Information

Molecular Formula
C23H42N6O7
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N)O)NC(=O)[C@H](CCC(=O)N)NC(=O)C
InChI
InChI=1S/C23H42N6O7/c1-11(2)9-16(17(31)10-19(33)29-20(12(3)4)21(25)34)28-22(35)13(5)26-23(36)15(27-14(6)30)7-8-18(24)32/h11-13,15-17,20,31H,7-10H2,1-6H3,(H2,24,32)(H2,25,34)(H,26,36)(H,27,30)(H,28,35)(H,29,33)/t13-,15-,16-,17-,20-/m0/s1
InChIKey
ARYYIIVIXWOBGM-ZZKADIETSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-[[(3S,4S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.3115 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.31878 206.1
[M+Na]+ 537.30072 223.3
[M-H]- 513.30422 225.3
[M+NH4]+ 532.34532 218.1
[M+K]+ 553.27466 218.0
[M+H-H2O]+ 497.30876 206.8
[M+HCOO]- 559.30970 180.4
[M+CH3COO]- 573.32535 264.8
[M+Na-2H]- 535.28617 202.4
[M]+ 514.31095 191.7
[M]- 514.31205 191.7
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.