CID 515367

Chembl101345

Structural Information

Molecular Formula
C29H51N5O7
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChI
InChI=1S/C29H51N5O7/c1-9-19(10-2)25(37)33-23(29(6,7)8)27(39)31-20(16-22(35)34-13-11-12-14-34)26(38)30-18(5)24(36)32-21(28(40)41)15-17(3)4/h17-21,23H,9-16H2,1-8H3,(H,30,38)(H,31,39)(H,32,36)(H,33,37)(H,40,41)/t18-,20-,21-,23+/m0/s1
InChIKey
LUKMJPKFSKVLHM-XHRGMSINSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

581.37885 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.38613 227.6
[M+Na]+ 604.36807 246.3
[M-H]- 580.37157 245.0
[M+NH4]+ 599.41267 244.9
[M+K]+ 620.34201 241.8
[M+H-H2O]+ 564.37611 230.4
[M+HCOO]- 626.37705 212.4
[M+CH3COO]- 640.39270 268.3
[M+Na-2H]- 602.35352 221.8
[M]+ 581.37830 221.7
[M]- 581.37940 221.7
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.