CID 515343

Val-val-asn-asp-leu

Structural Information

Molecular Formula
C24H42N6O9
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C24H42N6O9/c1-10(2)7-15(24(38)39)29-21(35)14(9-17(32)33)27-20(34)13(8-16(25)31)28-23(37)19(12(5)6)30-22(36)18(26)11(3)4/h10-15,18-19H,7-9,26H2,1-6H3,(H2,25,31)(H,27,34)(H,28,37)(H,29,35)(H,30,36)(H,32,33)(H,38,39)/t13-,14-,15-,18-,19-/m0/s1
InChIKey
SGIWPAGWLKAFCF-FLKCQLHMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

106
Patents

558.30133 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.30861 203.7
[M+Na]+ 581.29055 219.7
[M-H]- 557.29405 225.3
[M+NH4]+ 576.33515 217.6
[M+K]+ 597.26449 215.9
[M+H-H2O]+ 541.29859 204.4
[M+HCOO]- 603.29953 172.5
[M+CH3COO]- 617.31518 271.3
[M+Na-2H]- 579.27600 268.4
[M]+ 558.30078 189.8
[M]- 558.30188 189.8
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

patents stripe