CID 107810

Fr 139317

Structural Information

Molecular Formula
C33H44N6O5
SMILES
CC(C)C[C@@H](C(=O)N[C@H](CC1=CN(C2=CC=CC=C21)C)C(=O)N[C@H](CC3=CC=CC=N3)C(=O)O)NC(=O)N4CCCCCC4
InChI
InChI=1S/C33H44N6O5/c1-22(2)18-26(37-33(44)39-16-10-4-5-11-17-39)30(40)35-27(19-23-21-38(3)29-14-7-6-13-25(23)29)31(41)36-28(32(42)43)20-24-12-8-9-15-34-24/h6-9,12-15,21-22,26-28H,4-5,10-11,16-20H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t26-,27+,28+/m0/s1
InChIKey
LIOKMIQQPDDTNO-UPRLRBBYSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-3-pyridin-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

222
References

40
Patents

604.33734 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.34462 238.3
[M+Na]+ 627.32656 240.1
[M+NH4]+ 622.37116 237.9
[M+K]+ 643.30050 241.4
[M-H]- 603.33006 238.9
[M+Na-2H]- 625.31201 239.2
[M]+ 604.33679 237.8
[M]- 604.33789 237.8
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

patents stripe