CID 500739

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-{2-[2-(ethylamino)(1,3-thiazol-4-yl)]-7-methoxy(4-quinolyloxy)}pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C37H48N6O8S
SMILES
CCNC1=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[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C37H48N6O8S/c1-10-20-17-37(20,32(46)47)42-30(44)27-15-22(18-43(27)31(45)29(35(3,4)5)41-34(48)51-36(6,7)8)50-28-16-25(26-19-52-33(40-26)38-11-2)39-24-14-21(49-9)12-13-23(24)28/h10,12-14,16,19-20,22,27,29H,1,11,15,17-18H2,2-9H3,(H,38,40)(H,41,48)(H,42,44)(H,46,47)/t20-,22+,27-,29+,37?/m0/s1
InChIKey
DGSZSRKFNUTDGX-ZXCHLXFJSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[2-[2-(ethylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-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

736.32544 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.33272 234.2
[M+Na]+ 759.31466 245.8
[M-H]- 735.31816 235.6
[M+NH4]+ 754.35926 238.9
[M+K]+ 775.28860 234.3
[M+H-H2O]+ 719.32270 253.7
[M+HCOO]- 781.32364 240.5
[M+CH3COO]- 795.33929 286.5
[M+Na-2H]- 757.30011 249.9
[M]+ 736.32489 263.5
[M]- 736.32599 263.5
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.