CID 16728251

(2s)-2-[[4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C33H27BrClN5O5S
SMILES
C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O)Cl
InChI
InChI=1S/C33H27BrClN5O5S/c34-32-38-39-33(40(32)28-14-12-22(19-7-8-19)23-3-1-2-4-24(23)28)46-17-29(42)36-26-13-9-20(16-25(26)35)30(43)37-27(31(44)45)15-18-5-10-21(41)11-6-18/h1-6,9-14,16,19,27,41H,7-8,15,17H2,(H,36,42)(H,37,43)(H,44,45)/t27-/m0/s1
InChIKey
UFAODUIROYRRID-MHZLTWQESA-N
Compound name
(2S)-2-[[4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.0605 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.06778 228.4
[M+Na]+ 742.04972 236.0
[M-H]- 718.05322 240.2
[M+NH4]+ 737.09432 224.8
[M+K]+ 758.02366 222.1
[M+H-H2O]+ 702.05776 227.0
[M+HCOO]- 764.05870 234.1
[M+CH3COO]- 778.07435 234.2
[M+Na-2H]- 740.03517 228.3
[M]+ 719.05995 253.6
[M]- 719.06105 253.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.