CID 500563

Ac-glu-asp-val-val-abu-abu-h

Structural Information

Molecular Formula
C30H50N6O10
SMILES
CC[C@@H](C=O)NC(=O)[C@H](CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=C)C
InChI
InChI=1S/C30H50N6O10/c1-9-18(14-37)32-26(42)19(10-2)33-29(45)24(15(3)4)36-30(46)25(16(5)6)35-28(44)21(13-23(40)41)34-27(43)20(31-17(7)8)11-12-22(38)39/h14-16,18-21,24-25,31H,7,9-13H2,1-6,8H3,(H,32,42)(H,33,45)(H,34,43)(H,35,44)(H,36,46)(H,38,39)(H,40,41)/t18-,19-,20-,21-,24-,25-/m0/s1
InChIKey
SNXXZEPBWSXKOI-FYVXYBBASA-N
Compound name
(4S)-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(prop-1-en-2-ylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.3588 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.36608 227.9
[M+Na]+ 677.34802 244.3
[M-H]- 653.35152 251.5
[M+NH4]+ 672.39262 246.4
[M+K]+ 693.32196 242.9
[M+H-H2O]+ 637.35606 229.7
[M+HCOO]- 699.35700 194.8
[M+CH3COO]- 713.37265 288.0
[M+Na-2H]- 675.33347 284.6
[M]+ 654.35825 217.4
[M]- 654.35935 217.4
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.