CID 146614402

Emvistegrast

Structural Information

Molecular Formula
C35H32F4N6O6
SMILES
CCOC(=O)[C@H](CC1=C2C=CC=NC2=C(C=C1)N3C(=O)C4=C(C=NC=C4)N(C3=O)C)NC(=O)C5=C(C=C(C=C5C)N6CCOC[C@@H]6C(F)(F)F)F
InChI
InChI=1S/C35H32F4N6O6/c1-4-51-33(48)25(42-31(46)29-19(2)14-21(16-24(29)36)44-12-13-50-18-28(44)35(37,38)39)15-20-7-8-26(30-22(20)6-5-10-41-30)45-32(47)23-9-11-40-17-27(23)43(3)34(45)49/h5-11,14,16-17,25,28H,4,12-13,15,18H2,1-3H3,(H,42,46)/t25-,28+/m0/s1
InChIKey
UQXAGOKYXPMBEP-LBNVMWSVSA-N
Compound name
ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

708.23193 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.23921 274.8
[M+Na]+ 731.22115 281.1
[M-H]- 707.22465 278.1
[M+NH4]+ 726.26575 265.1
[M+K]+ 747.19509 274.5
[M+H-H2O]+ 691.22919 254.8
[M+HCOO]- 753.23013 275.3
[M+CH3COO]- 767.24578 283.7
[M+Na-2H]- 729.20660 270.8
[M]+ 708.23138 274.5
[M]- 708.23248 274.5
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

patents stripe