CID 500660

(2r)-1-({1-[(2s)-2-({4-[(tert-butyl)oxycarbonyl]phenyl}amino)-3,3-dimethylbutanoyl](2s,4r)-4-(6,7-dimethoxy-2-morpholin-4-ylquinazolin-4-yloxy)pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C42H54N6O10
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=NC(=NC4=CC(=C(C=C43)OC)OC)N5CCOCC5)NC6=CC=C(C=C6)C(=O)OC(C)(C)C
InChI
InChI=1S/C42H54N6O10/c1-10-25-22-42(25,38(52)53)46-34(49)30-19-27(57-35-28-20-31(54-8)32(55-9)21-29(28)44-39(45-35)47-15-17-56-18-16-47)23-48(30)36(50)33(40(2,3)4)43-26-13-11-24(12-14-26)37(51)58-41(5,6)7/h10-14,20-21,25,27,30,33,43H,1,15-19,22-23H2,2-9H3,(H,46,49)(H,52,53)/t25-,27+,30-,33+,42?/m0/s1
InChIKey
XFTKIRGJVJOJON-YJKXIRILSA-N
Compound name
(2R)-1-[[(2S,4R)-4-(6,7-dimethoxy-2-morpholin-4-ylquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.39014 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.39742 247.4
[M+Na]+ 825.37936 254.8
[M-H]- 801.38286 245.3
[M+NH4]+ 820.42396 249.4
[M+K]+ 841.35330 240.3
[M+H-H2O]+ 785.38740 226.1
[M+HCOO]- 847.38834 250.9
[M+CH3COO]- 861.40399 299.8
[M+Na-2H]- 823.36481 263.0
[M]+ 802.38959 268.8
[M]- 802.39069 268.8
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.