CID 16076934

Schembl12054666

Structural Information

Molecular Formula
C41H55N7O9S2
SMILES
CC(C)NC1=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)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6
InChI
InChI=1S/C41H55N7O9S2/c1-11-23-19-41(23,36(51)47-59(53,54)26-13-14-26)46-34(49)31-17-25(20-48(31)35(50)33(39(4,5)6)45-38(52)57-40(7,8)9)56-32-18-29(30-21-58-37(44-30)42-22(2)3)43-28-16-24(55-10)12-15-27(28)32/h11-12,15-16,18,21-23,25-26,31,33H,1,13-14,17,19-20H2,2-10H3,(H,42,44)(H,45,52)(H,46,49)(H,47,51)/t23-,25-,31+,33-,41-/m1/s1
InChIKey
WABYECUIEQVHEE-ZQLIYWFTSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

853.3503 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.35758 239.6
[M+Na]+ 876.33952 253.1
[M-H]- 852.34302 243.3
[M+NH4]+ 871.38412 245.4
[M+K]+ 892.31346 240.8
[M+H-H2O]+ 836.34756 220.0
[M+HCOO]- 898.34850 246.8
[M+CH3COO]- 912.36415 297.7
[M+Na-2H]- 874.32497 257.9
[M]+ 853.34975 271.4
[M]- 853.35085 271.4
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

patents stripe