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

1
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

patents stripe