CID 3005894

(2r)-1-({1-[2-({4-[n-((1r)-1,2,2-trimethylpropyl)carbamoyl]phenyl}amino)(2s)-3,3-dimethylbutanoyl](2s,4r)-4-{2-[2-(acetylamino)(1,3-thiazol-4-yl)]-7-methoxy(4-quinolyloxy)}pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C45H55N7O8S
SMILES
C[C@H](C(C)(C)C)NC(=O)C1=CC=C(C=C1)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CSC(=N6)NC(=O)C)C(C)(C)C
InChI
InChI=1S/C45H55N7O8S/c1-11-27-21-45(27,41(57)58)51-39(55)35-19-30(60-36-20-33(34-23-61-42(50-34)47-25(3)53)49-32-18-29(59-10)16-17-31(32)36)22-52(35)40(56)37(44(7,8)9)48-28-14-12-26(13-15-28)38(54)46-24(2)43(4,5)6/h11-18,20,23-24,27,30,35,37,48H,1,19,21-22H2,2-10H3,(H,46,54)(H,51,55)(H,57,58)(H,47,50,53)/t24-,27+,30-,35+,37-,45?/m1/s1
InChIKey
OWIFJICETIIQJN-IJGACFJCSA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

853.3833 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.39058 255.3
[M+Na]+ 876.37252 267.6
[M-H]- 852.37602 259.6
[M+NH4]+ 871.41712 261.3
[M+K]+ 892.34646 255.4
[M+H-H2O]+ 836.38056 232.9
[M+HCOO]- 898.38150 262.2
[M+CH3COO]- 912.39715 265.3
[M+Na-2H]- 874.35797 275.6
[M]+ 853.38275 294.6
[M]- 853.38385 294.6
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.