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 211.9
[M+Na]+ 532.08012 219.1
[M-H]- 508.08362 221.4
[M+NH4]+ 527.12472 212.9
[M+K]+ 548.05406 216.6
[M+H-H2O]+ 492.08816 197.0
[M+HCOO]- 554.08910 218.2
[M+CH3COO]- 568.10475 219.1
[M+Na-2H]- 530.06557 210.8
[M]+ 509.09035 226.4
[M]- 509.09145 226.4
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.