CID 10626936

Chembl132850

Structural Information

Molecular Formula
C30H47N5O6
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)C(=O)C(C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C
InChI
InChI=1S/C30H47N5O6/c1-18(20-14-12-11-13-15-20)31-27(40)24(38)19(2)32-26(39)21(16-23(37)35(9)10)33-28(41)25(30(6,7)8)34-22(36)17-29(3,4)5/h11-15,18-19,21,25H,16-17H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,36)/t18-,19?,21+,25-/m1/s1
InChIKey
YRRJUHCZUVWGHX-QGUZCMRGSA-N
Compound name
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

573.35266 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.35994 218.2
[M+Na]+ 596.34188 238.1
[M-H]- 572.34538 239.1
[M+NH4]+ 591.38648 237.6
[M+K]+ 612.31582 233.9
[M+H-H2O]+ 556.34992 219.9
[M+HCOO]- 618.35086 208.6
[M+CH3COO]- 632.36651 274.0
[M+Na-2H]- 594.32733 215.4
[M]+ 573.35211 213.2
[M]- 573.35321 213.2
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