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-[[(2S,6R)-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 232.3
[M+Na]+ 654.22616 233.6
[M-H]- 630.22966 238.9
[M+NH4]+ 649.27076 231.5
[M+K]+ 670.20010 221.4
[M+H-H2O]+ 614.23420 229.7
[M+HCOO]- 676.23514 240.0
[M+CH3COO]- 690.25079 265.1
[M+Na-2H]- 652.21161 224.0
[M]+ 631.23639 249.3
[M]- 631.23749 249.3
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.