CID 500655

(2r)-1-[[(2s,4r)-1-[(2s)-2-cyclohexyl-2-(4-methoxycarbonylanilino)acetyl]-4-(2-phenylquinazolin-4-yl)oxy-pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C41H43N5O7
SMILES
COC(=O)C1=CC=C(C=C1)N[C@@H](C2CCCCC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(C[C@@H]4C=C)C(=O)O)OC5=NC(=NC6=CC=CC=C65)C7=CC=CC=C7
InChI
InChI=1S/C41H43N5O7/c1-3-28-23-41(28,40(50)51)45-36(47)33-22-30(53-37-31-16-10-11-17-32(31)43-35(44-37)26-14-8-5-9-15-26)24-46(33)38(48)34(25-12-6-4-7-13-25)42-29-20-18-27(19-21-29)39(49)52-2/h3,5,8-11,14-21,25,28,30,33-34,42H,1,4,6-7,12-13,22-24H2,2H3,(H,45,47)(H,50,51)/t28-,30+,33-,34-,41?/m0/s1
InChIKey
VZNXYQJJSBMSKY-GKLHEENLSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-methoxycarbonylanilino)acetyl]-4-(2-phenylquinazolin-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

717.3162 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.32348 251.3
[M+Na]+ 740.30542 248.7
[M-H]- 716.30892 262.1
[M+NH4]+ 735.35002 241.6
[M+K]+ 756.27936 245.1
[M+H-H2O]+ 700.31346 240.5
[M+HCOO]- 762.31440 257.5
[M+CH3COO]- 776.33005 251.3
[M+Na-2H]- 738.29087 245.2
[M]+ 717.31565 249.5
[M]- 717.31675 249.5
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

No patent data available for this compound.