CID 5742641

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

Structural Information

Molecular Formula
C34H51N7O15
SMILES
C[C@@H](C(=O)NC(CC=C)C(=O)C(=O)C(=O)N[C@@H](C)C(=O)O)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/C34H51N7O15/c1-9-10-19(26(47)27(48)33(54)36-17(7)34(55)56)38-28(49)16(6)35-31(52)24(14(2)3)41-32(53)25(15(4)5)40-30(51)21(13-23(45)46)39-29(50)20(37-18(8)42)11-12-22(43)44/h9,14-17,19-21,24-25H,1,10-13H2,2-8H3,(H,35,52)(H,36,54)(H,37,42)(H,38,49)(H,39,50)(H,40,51)(H,41,53)(H,43,44)(H,45,46)(H,55,56)/t16-,17-,19?,20-,21-,24-,25-/m0/s1
InChIKey
YQQIXOUXHOQFBA-BXAQXPCKSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[7-[[(1S)-1-carboxyethyl]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]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

797.3443 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.35158 265.8
[M+Na]+ 820.33352 257.4
[M-H]- 796.33702 273.6
[M+NH4]+ 815.37812 266.8
[M+K]+ 836.30746 253.4
[M+H-H2O]+ 780.34156 244.1
[M+HCOO]- 842.34250 267.3
[M+CH3COO]- 856.35815 310.5
[M+Na-2H]- 818.31897 306.4
[M]+ 797.34375 299.2
[M]- 797.34485 299.2
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.