CID 515374

Chembl101057

Structural Information

Molecular Formula
C30H53N5O7
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)NCCC(C)(C)C)C(C)(C)C
InChI
InChI=1S/C30H53N5O7/c1-9-19(10-2)25(39)34-24(30(6,7)8)28(42)33-20(17-22(36)35-15-11-12-16-35)27(41)32-21(18-23(37)38)26(40)31-14-13-29(3,4)5/h19-21,24H,9-18H2,1-8H3,(H,31,40)(H,32,41)(H,33,42)(H,34,39)(H,37,38)/t20-,21-,24+/m0/s1
InChIKey
DJBRZHXMANDAJE-AWRGLXIESA-N
Compound name
(3S)-4-(3,3-dimethylbutylamino)-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.3945 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.40178 227.5
[M+Na]+ 618.38372 245.1
[M-H]- 594.38722 244.6
[M+NH4]+ 613.42832 243.3
[M+K]+ 634.35766 241.0
[M+H-H2O]+ 578.39176 227.5
[M+HCOO]- 640.39270 217.5
[M+CH3COO]- 654.40835 268.9
[M+Na-2H]- 616.36917 220.6
[M]+ 595.39395 222.8
[M]- 595.39505 222.8
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.