CID 6483192

(1r,2s)-1-[[(4r)-1-[(2s)-2-(cyclohexoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[[2-[2-(cyclopentylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C42H54N6O8S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CSC(=N5)NC6CCCC6)NC(=O)OC7CCCCC7
InChI
InChI=1S/C42H54N6O8S/c1-6-24-21-42(24,38(51)52)47-36(49)33-19-28(22-48(33)37(50)35(41(2,3)4)46-40(53)56-26-14-8-7-9-15-26)55-34-20-31(44-30-18-27(54-5)16-17-29(30)34)32-23-57-39(45-32)43-25-12-10-11-13-25/h6,16-18,20,23-26,28,33,35H,1,7-15,19,21-22H2,2-5H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52)/t24-,28-,33?,35-,42-/m1/s1
InChIKey
ITOZOLXKNUCQMP-RIZROMAXSA-N
Compound name
(1R,2S)-1-[[(4R)-1-[(2S)-2-(cyclohexyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.3724 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.37968 247.7
[M+Na]+ 825.36162 258.2
[M-H]- 801.36512 249.3
[M+NH4]+ 820.40622 252.2
[M+K]+ 841.33556 252.8
[M+H-H2O]+ 785.36966 225.0
[M+HCOO]- 847.37060 253.4
[M+CH3COO]- 861.38625 293.9
[M+Na-2H]- 823.34707 260.8
[M]+ 802.37185 275.7
[M]- 802.37295 275.7
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

No patent data available for this compound.