CID 3005895

(2r)-1-({1-[2-({4-[n-((1r)-1,2,2-trimethylpropyl)carbamoyl]phenyl}amino)(2s)-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
C45H57N7O7S
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)NC5=CC=C(C=C5)C(=O)N[C@H](C)C(C)(C)C)C(=O)NC6(C[C@@H]6C=C)C(=O)O
InChI
InChI=1S/C45H57N7O7S/c1-11-27-22-45(27,41(56)57)51-39(54)35-20-30(59-36-21-33(34-24-60-42(50-34)46-12-2)49-32-19-29(58-10)17-18-31(32)36)23-52(35)40(55)37(44(7,8)9)48-28-15-13-26(14-16-28)38(53)47-25(3)43(4,5)6/h11,13-19,21,24-25,27,30,35,37,48H,1,12,20,22-23H2,2-10H3,(H,46,50)(H,47,53)(H,51,54)(H,56,57)/t25-,27+,30-,35+,37-,45?/m1/s1
InChIKey
RORJIVSLURASNJ-BSNNPIASSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-[[(2R)-3,3-dimethylbutan-2-yl]carbamoyl]anilino]-3,3-dimethylbutanoyl]-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

839.404 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.41128 255.9
[M+Na]+ 862.39322 268.8
[M-H]- 838.39672 259.4
[M+NH4]+ 857.43782 261.9
[M+K]+ 878.36716 256.8
[M+H-H2O]+ 822.40126 233.7
[M+HCOO]- 884.40220 262.8
[M+CH3COO]- 898.41785 308.2
[M+Na-2H]- 860.37867 275.6
[M]+ 839.40345 294.2
[M]- 839.40455 294.2
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.