CID 138753631

(2s)-(4-{3-[(4,5-dichloro-1-methyl-1h-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid

Structural Information

Molecular Formula
C26H21Cl2N3O4
SMILES
CN1C2=C(C=C1C(=O)NC3(COC3)C4=CC=C(C=C4)[C@@H](C5=CN=CC=C5)C(=O)O)C(=C(C=C2)Cl)Cl
InChI
InChI=1S/C26H21Cl2N3O4/c1-31-20-9-8-19(27)23(28)18(20)11-21(31)24(32)30-26(13-35-14-26)17-6-4-15(5-7-17)22(25(33)34)16-3-2-10-29-12-16/h2-12,22H,13-14H2,1H3,(H,30,32)(H,33,34)/t22-/m0/s1
InChIKey
LHTXTAIWLHZCIX-QFIPXVFZSA-N
Compound name
(2S)-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-2-pyridin-3-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.0909 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.09818 210.2
[M+Na]+ 532.08012 221.9
[M+NH4]+ 527.12472 213.8
[M+K]+ 548.05406 216.3
[M-H]- 508.08362 214.6
[M+Na-2H]- 530.06557 216.9
[M]+ 509.09035 212.8
[M]- 509.09145 212.8
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

No patent data available for this compound.