CID 497612

Ac-asp-glu-met-glu-glu-allylglycine-h

Structural Information

Molecular Formula
C31H46N6O15S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CC=C)C=O
InChI
InChI=1S/C31H46N6O15S/c1-4-5-17(15-38)33-27(48)18(6-9-23(40)41)34-28(49)19(7-10-24(42)43)35-30(51)21(12-13-53-3)37-29(50)20(8-11-25(44)45)36-31(52)22(14-26(46)47)32-16(2)39/h4,15,17-22H,1,5-14H2,2-3H3,(H,32,39)(H,33,48)(H,34,49)(H,35,51)(H,36,52)(H,37,50)(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t17?,18-,19-,20-,21-,22-/m0/s1
InChIKey
KCWDZIUDJGGNPE-SRUQUEINSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(1-oxopent-4-en-2-ylamino)butan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.2742 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.28148 251.9
[M+Na]+ 797.26342 246.9
[M-H]- 773.26692 256.9
[M+NH4]+ 792.30802 253.4
[M+K]+ 813.23736 242.7
[M+H-H2O]+ 757.27146 232.6
[M+HCOO]- 819.27240 254.3
[M+CH3COO]- 833.28805 297.9
[M+Na-2H]- 795.24887 289.2
[M]+ 774.27365 283.7
[M]- 774.27475 283.7
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.