CID 3010812

Us-06323180

Structural Information

Molecular Formula
C38H50N6O8S
SMILES
CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC5[C@H]([C@H]5C(=O)O)C=C
InChI
InChI=1S/C38H50N6O8S/c1-11-22-29(34(47)48)30(22)42-32(45)27-15-21(17-44(27)33(46)31(37(4,5)6)43-36(49)52-38(7,8)9)51-28-16-25(26-18-53-35(41-26)39-19(2)3)40-24-14-20(50-10)12-13-23(24)28/h11-14,16,18-19,21-22,27,29-31H,1,15,17H2,2-10H3,(H,39,41)(H,42,45)(H,43,49)(H,47,48)/t21-,22+,27+,29-,30?,31-/m1/s1
InChIKey
DVJHPYBHQQYRSE-HYLVQFCASA-N
Compound name
(1R,3S)-2-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-3-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

750.34106 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.34834 242.9
[M+Na]+ 773.33028 254.1
[M-H]- 749.33378 244.9
[M+NH4]+ 768.37488 247.8
[M+K]+ 789.30422 243.3
[M+H-H2O]+ 733.33832 222.1
[M+HCOO]- 795.33926 249.1
[M+CH3COO]- 809.35491 291.7
[M+Na-2H]- 771.31573 259.3
[M]+ 750.34051 274.5
[M]- 750.34161 274.5
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.