CID 515359

Chembl100115

Structural Information

Molecular Formula
C30H51N5O9
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)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/C30H51N5O9/c1-8-18(9-2)25(39)34-24(30(5,6)7)28(42)32-19(15-22(36)35-12-10-11-13-35)26(40)31-20(16-23(37)38)27(41)33-21(29(43)44)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H,31,40)(H,32,42)(H,33,41)(H,34,39)(H,37,38)(H,43,44)/t19-,20-,21-,24+/m0/s1
InChIKey
WTGHFJVNRXPYFP-IBPRQYQWSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-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

625.36865 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.37593 229.6
[M+Na]+ 648.35787 246.8
[M-H]- 624.36137 248.7
[M+NH4]+ 643.40247 247.5
[M+K]+ 664.33181 243.0
[M+H-H2O]+ 608.36591 231.8
[M+HCOO]- 670.36685 210.6
[M+CH3COO]- 684.38250 273.6
[M+Na-2H]- 646.34332 223.3
[M]+ 625.36810 223.8
[M]- 625.36920 223.8
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

No patent data available for this compound.