CID 3007782

(1r,2s)-1-[[(2r,4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(4-quinolyloxy)pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C35H45N5O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC=NC4=CC=CC=C43)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C35H45N5O7/c1-5-23-18-35(23,34(45)46)39-31(42)27-17-24(47-28-15-16-36-26-14-10-9-13-25(26)28)19-40(27)33(44)29(20(2)3)38-32(43)30(37-21(4)41)22-11-7-6-8-12-22/h5,9-10,13-16,20,22-24,27,29-30H,1,6-8,11-12,17-19H2,2-4H3,(H,37,41)(H,38,43)(H,39,42)(H,45,46)/t23-,24-,27-,29+,30+,35-/m1/s1
InChIKey
OCBNGZLUZDGZCF-KWLLRUAASA-N
Compound name
(1R,2S)-1-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

647.3319 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.33918 236.6
[M+Na]+ 670.32112 232.6
[M-H]- 646.32462 243.1
[M+NH4]+ 665.36572 231.7
[M+K]+ 686.29506 230.7
[M+H-H2O]+ 630.32916 230.4
[M+HCOO]- 692.33010 242.6
[M+CH3COO]- 706.34575 275.4
[M+Na-2H]- 668.30657 228.7
[M]+ 647.33135 235.1
[M]- 647.33245 235.1
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.