CID 9988403

Chembl366124

Structural Information

Molecular Formula
C44H53F4N7O9S
SMILES
CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CSC(=N5)NC(C)C
InChI
InChI=1S/C44H53F4N7O9S/c1-21(2)19-63-44(61)54-38(22(3)4)41(58)55-18-26(64-36-16-32(34-20-65-43(53-34)50-23(5)6)51-31-14-25(62-7)8-9-28(31)36)15-35(55)40(57)52-33(17-37(47)48)39(56)49-11-10-27-29(45)12-24(42(59)60)13-30(27)46/h8-9,12-14,16,20-23,26,33,35,37-38H,10-11,15,17-19H2,1-7H3,(H,49,56)(H,50,53)(H,52,57)(H,54,61)(H,59,60)/t26-,33+,35+,38+/m1/s1
InChIKey
GHODPLAVFAKUTP-OEJRDIOTSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

931.35614 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.36342 297.8
[M+Na]+ 954.34536 305.3
[M-H]- 930.34886 303.0
[M+NH4]+ 949.38996 303.0
[M+K]+ 970.31930 295.5
[M+H-H2O]+ 914.35340 276.8
[M+HCOO]- 976.35434 302.9
[M+CH3COO]- 990.36999 305.0
[M+Na-2H]- 952.33081 319.1
[M]+ 931.35559 344.0
[M]- 931.35669 344.0
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.