CID 6483194

(1r,2s)-1-[[(4r)-1-[(2s)-2-(cyclopentoxycarbonylamino)-2-cyclopentyl-acetyl]-4-[[2-[2-(cyclopentylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C42H52N6O8S
SMILES
COC1=CC2=C(C=C1)C(=CC(=N2)C3=CSC(=N3)NC4CCCC4)O[C@@H]5CC(N(C5)C(=O)[C@H](C6CCCC6)NC(=O)OC7CCCC7)C(=O)N[C@@]8(C[C@H]8C=C)C(=O)O
InChI
InChI=1S/C42H52N6O8S/c1-3-25-21-42(25,39(51)52)47-37(49)34-19-29(22-48(34)38(50)36(24-10-4-5-11-24)46-41(53)56-27-14-8-9-15-27)55-35-20-32(44-31-18-28(54-2)16-17-30(31)35)33-23-57-40(45-33)43-26-12-6-7-13-26/h3,16-18,20,23-27,29,34,36H,1,4-15,19,21-22H2,2H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52)/t25-,29-,34?,36+,42-/m1/s1
InChIKey
TVMHWULHZGCXHU-MTEHKNDZSA-N
Compound name
(1R,2S)-1-[[(4R)-4-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-cyclopentyl-2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.35675 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.36403 245.7
[M+Na]+ 823.34597 256.2
[M-H]- 799.34947 249.0
[M+NH4]+ 818.39057 250.8
[M+K]+ 839.31991 259.0
[M+H-H2O]+ 783.35401 223.5
[M+HCOO]- 845.35495 251.8
[M+CH3COO]- 859.37060 254.9
[M+Na-2H]- 821.33142 252.8
[M]+ 800.35620 271.8
[M]- 800.35730 271.8
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.