CID 500838

(2r)-1-[(1-{(2s)-3,3-dimethyl-2-[(1,3-thiazol-2-ylamino)carbonylamino]butanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C37H40N6O7S
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=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)NC6=NC=CS6
InChI
InChI=1S/C37H40N6O7S/c1-6-22-19-37(22,33(46)47)42-31(44)28-17-24(20-43(28)32(45)30(36(2,3)4)40-34(48)41-35-38-14-15-51-35)50-29-18-26(21-10-8-7-9-11-21)39-27-16-23(49-5)12-13-25(27)29/h6-16,18,22,24,28,30H,1,17,19-20H2,2-5H3,(H,42,44)(H,46,47)(H2,38,40,41,48)/t22-,24+,28-,30+,37?/m0/s1
InChIKey
XJQGXCQSHAHORT-GCMNKBHVSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(1,3-thiazol-2-ylcarbamoylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-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

712.26794 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.27522 246.8
[M+Na]+ 735.25716 247.4
[M-H]- 711.26066 257.6
[M+NH4]+ 730.30176 241.2
[M+K]+ 751.23110 244.2
[M+H-H2O]+ 695.26520 241.7
[M+HCOO]- 757.26614 255.0
[M+CH3COO]- 771.28179 280.0
[M+Na-2H]- 733.24261 245.3
[M]+ 712.26739 254.5
[M]- 712.26849 254.5
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.