CID 11508736

Nvp-qav680

Structural Information

Molecular Formula
C18H18N2O4S
SMILES
CC1=C(C2=C(N1CC3=CC=C(C=C3)S(=O)(=O)C)N=CC=C2)CC(=O)O
InChI
InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKey
YOPFAMROKXHVCQ-UHFFFAOYSA-N
Compound name
2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

78
Patents

358.09872 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10600 183.6
[M+Na]+ 381.08794 194.3
[M-H]- 357.09144 188.7
[M+NH4]+ 376.13254 196.7
[M+K]+ 397.06188 188.8
[M+H-H2O]+ 341.09598 176.4
[M+HCOO]- 403.09692 198.2
[M+CH3COO]- 417.11257 209.8
[M+Na-2H]- 379.07339 185.1
[M]+ 358.09817 190.6
[M]- 358.09927 190.6
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