CID 5742640

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

Structural Information

Molecular Formula
C29H44N6O12
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
InChI
InChI=1S/C29H44N6O12/c1-9-10-17(22(39)23(40)28(45)31-15(7)29(46)47)33-24(41)14(6)30-26(43)20(12(2)3)35-27(44)21(13(4)5)34-25(42)18(11-19(37)38)32-16(8)36/h9,12-15,17-18,20-21H,1,10-11H2,2-8H3,(H,30,43)(H,31,45)(H,32,36)(H,33,41)(H,34,42)(H,35,44)(H,37,38)(H,46,47)/t14-,15-,17?,18-,20-,21-/m0/s1
InChIKey
IMPMCHNTNMOWGW-JAVZTMIASA-N
Compound name
(3S)-3-acetamido-4-[[(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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.3017 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.30898 244.7
[M+Na]+ 691.29092 239.7
[M-H]- 667.29442 251.1
[M+NH4]+ 686.33552 246.7
[M+K]+ 707.26486 234.4
[M+H-H2O]+ 651.29896 224.7
[M+HCOO]- 713.29990 247.8
[M+CH3COO]- 727.31555 289.3
[M+Na-2H]- 689.27637 283.2
[M]+ 668.30115 281.4
[M]- 668.30225 281.4
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.