CID 5479513

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-4-[(4-bromo-2-thienyl)methyl]-n-tert-butyl-piperazine-2-carboxamide

Structural Information

Molecular Formula
C35H45BrN4O4S
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CC(=CS5)Br
InChI
InChI=1S/C35H45BrN4O4S/c1-35(2,3)38-34(44)30-21-39(20-28-18-26(36)22-45-28)13-14-40(30)19-27(41)16-25(15-23-9-5-4-6-10-23)33(43)37-32-29-12-8-7-11-24(29)17-31(32)42/h4-12,18,22,25,27,30-32,41-42H,13-17,19-21H2,1-3H3,(H,37,43)(H,38,44)/t25-,27+,30+,31-,32+/m1/s1
InChIKey
ZJICJSMGPHCIDB-XMEKUBECSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-[(4-bromothiophen-2-yl)methyl]-N-tert-butylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

696.2345 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.24178 250.0
[M+Na]+ 719.22372 249.6
[M-H]- 695.22722 258.6
[M+NH4]+ 714.26832 252.8
[M+K]+ 735.19766 238.5
[M+H-H2O]+ 679.23176 248.2
[M+HCOO]- 741.23270 251.6
[M+CH3COO]- 755.24835 267.3
[M+Na-2H]- 717.20917 243.3
[M]+ 696.23395 266.2
[M]- 696.23505 266.2
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