CID 515360

Chembl100117

Structural Information

Molecular Formula
C26H45N5O9
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChI
InChI=1S/C26H45N5O9/c1-8-14(9-2)21(35)31-20(26(5,6)7)24(38)29-15(11-18(27)32)22(36)28-16(12-19(33)34)23(37)30-17(25(39)40)10-13(3)4/h13-17,20H,8-12H2,1-7H3,(H2,27,32)(H,28,36)(H,29,38)(H,30,37)(H,31,35)(H,33,34)(H,39,40)/t15-,16-,17-,20+/m0/s1
InChIKey
CDOJYJABXYWZAA-OGNFBWPZSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

571.3217 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.32898 211.6
[M+Na]+ 594.31092 225.9
[M-H]- 570.31442 232.0
[M+NH4]+ 589.35552 226.4
[M+K]+ 610.28486 223.9
[M+H-H2O]+ 554.31896 210.9
[M+HCOO]- 616.31990 187.1
[M+CH3COO]- 630.33555 269.1
[M+Na-2H]- 592.29637 206.9
[M]+ 571.32115 202.0
[M]- 571.32225 202.0
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

No patent data available for this compound.