CID 133071

Bq 928

Structural Information

Molecular Formula
C30H42BrN5O5
SMILES
CCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=C(NC2=CC=CC=C21)Br)NC(=O)N3[C@@H](CCC[C@@H]3C)C)C(=O)[C@H](C4CC4)N
InChI
InChI=1S/C30H42BrN5O5/c1-4-5-13-24(29(39)40)36(28(38)25(32)19-14-15-19)27(37)23(34-30(41)35-17(2)9-8-10-18(35)3)16-21-20-11-6-7-12-22(20)33-26(21)31/h6-7,11-12,17-19,23-25,33H,4-5,8-10,13-16,32H2,1-3H3,(H,34,41)(H,39,40)/t17-,18+,23-,24-,25-/m0/s1
InChIKey
DNMXWWIEJAFXLJ-YBGNPTCXSA-N
Compound name
(2S)-2-[[(2S)-2-amino-2-cyclopropylacetyl]-[(2S)-3-(2-bromo-1H-indol-3-yl)-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

631.23694 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.24422 220.9
[M+Na]+ 654.22616 217.4
[M+NH4]+ 649.27076 220.0
[M+K]+ 670.20010 224.3
[M-H]- 630.22966 226.1
[M+Na-2H]- 652.21161 220.0
[M]+ 631.23639 220.9
[M]- 631.23749 220.9
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.