CID 5275335

{1-[2-[1-(5-chloro-4-nitro-thiophene-2-sulfonylaminocarbonyl)-2-vinyl-cyclopropylcarbamoyl]-4-(7-methoxy-2-phenyl-quinolin-4-yloxy)-pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C42H47ClN6O11S2
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(CC2C=C)C(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)[N+](=O)[O-])OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H47ClN6O11S2/c1-9-24-21-42(24,38(52)47-62(56,57)33-20-30(49(54)55)35(43)61-33)46-36(50)31-18-26(22-48(31)37(51)34(40(2,3)4)45-39(53)60-41(5,6)7)59-32-19-28(23-13-11-10-12-14-23)44-29-17-25(58-8)15-16-27(29)32/h9-17,19-20,24,26,31,34H,1,18,21-22H2,2-8H3,(H,45,53)(H,46,50)(H,47,52)/t24?,26-,31+,34-,42-/m1/s1
InChIKey
ILMRELSPSGSJHC-DHLXLCFLSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[(5-chloro-4-nitrothiophen-2-yl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-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

2
Patents

910.2433 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.25058 225.2
[M+Na]+ 933.23252 240.0
[M-H]- 909.23602 233.5
[M+NH4]+ 928.27712 234.1
[M+K]+ 949.20646 228.1
[M+H-H2O]+ 893.24056 208.0
[M+HCOO]- 955.24150 235.7
[M+CH3COO]- 969.25715 298.9
[M+Na-2H]- 931.21797 256.2
[M]+ 910.24275 276.0
[M]- 910.24385 276.0
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