CID 5742639

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

Structural Information

Molecular Formula
C25H39N5O9
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
InChI
InChI=1S/C25H39N5O9/c1-9-10-16(19(32)20(33)24(37)27-14(7)25(38)39)29-21(34)13(6)26-22(35)18(12(4)5)30-23(36)17(11(2)3)28-15(8)31/h9,11-14,16-18H,1,10H2,2-8H3,(H,26,35)(H,27,37)(H,28,31)(H,29,34)(H,30,36)(H,38,39)/t13-,14-,16?,17-,18-/m0/s1
InChIKey
MISQFHDUQVWOLS-FWXLCSIASA-N
Compound name
(2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2,3-dioxohept-6-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

553.2748 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.28208 216.5
[M+Na]+ 576.26402 234.1
[M-H]- 552.26752 239.4
[M+NH4]+ 571.30862 236.5
[M+K]+ 592.23796 230.9
[M+H-H2O]+ 536.27206 220.2
[M+HCOO]- 598.27300 190.8
[M+CH3COO]- 612.28865 268.6
[M+Na-2H]- 574.24947 214.1
[M]+ 553.27425 207.5
[M]- 553.27535 207.5
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.