CID 15955201

3-chloro-4-(propane-2-sulfonyl)-thiophene-2-carboxylic acid (5-methyl-2-{1-methyl-1-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-ethylamino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-amide

Structural Information

Molecular Formula
C29H32ClN5O6S2
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)C4=C(C(=CS4)S(=O)(=O)C(C)C)Cl
InChI
InChI=1S/C29H32ClN5O6S2/c1-16(2)43(39,40)21-15-42-24(23(21)30)25(36)32-19-10-11-20-22(17(19)3)26(37)41-28(33-20)34-29(4,5)27(38)35(6)14-12-18-9-7-8-13-31-18/h7-11,13,15-16H,12,14H2,1-6H3,(H,32,36)(H,33,34)
InChIKey
ZHDLRNWFJRNMHD-UHFFFAOYSA-N
Compound name
3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

645.14825 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.15553 250.2
[M+Na]+ 668.13747 255.2
[M-H]- 644.14097 260.3
[M+NH4]+ 663.18207 251.0
[M+K]+ 684.11141 252.0
[M+H-H2O]+ 628.14551 242.3
[M+HCOO]- 690.14645 254.0
[M+CH3COO]- 704.16210 271.4
[M+Na-2H]- 666.12292 252.3
[M]+ 645.14770 262.7
[M]- 645.14880 262.7
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