CID 5742642

Ac-glu-asp-val-val-ala-(d,l)alg-(coconh)-ala-nh2

Structural Information

Molecular Formula
C34H52N8O14
SMILES
C[C@@H](C(=O)N)NC(=O)C(=O)C(=O)C(CC=C)NC(=O)[C@H](C)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(=O)C
InChI
InChI=1S/C34H52N8O14/c1-9-10-19(26(48)27(49)34(56)36-16(6)28(35)50)39-29(51)17(7)37-32(54)24(14(2)3)42-33(55)25(15(4)5)41-31(53)21(13-23(46)47)40-30(52)20(38-18(8)43)11-12-22(44)45/h9,14-17,19-21,24-25H,1,10-13H2,2-8H3,(H2,35,50)(H,36,56)(H,37,54)(H,38,43)(H,39,51)(H,40,52)(H,41,53)(H,42,55)(H,44,45)(H,46,47)/t16-,17-,19?,20-,21-,24-,25-/m0/s1
InChIKey
QWTXMXIDGLDQHY-BXAQXPCKSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[7-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5,6,7-trioxohept-1-en-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

796.3603 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.36758 269.8
[M+Na]+ 819.34952 261.4
[M-H]- 795.35302 277.4
[M+NH4]+ 814.39412 270.8
[M+K]+ 835.32346 258.2
[M+H-H2O]+ 779.35756 247.9
[M+HCOO]- 841.35850 271.2
[M+CH3COO]- 855.37415 314.4
[M+Na-2H]- 817.33497 311.6
[M]+ 796.35975 304.6
[M]- 796.36085 304.6
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.