CID 60943

Relcovaptan

Structural Information

Molecular Formula
C28H27Cl2N3O7S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N2[C@H]([C@](C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCC[C@H]5C(=O)N)OC
InChI
InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
InChIKey
CEBYCSRFKCEUSW-NAYZPBBASA-N
Compound name
(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

131
References

532
Patents

619.09467 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.10195 237.0
[M+Na]+ 642.08389 244.0
[M-H]- 618.08739 247.3
[M+NH4]+ 637.12849 243.5
[M+K]+ 658.05783 240.0
[M+H-H2O]+ 602.09193 231.3
[M+HCOO]- 664.09287 237.1
[M+CH3COO]- 678.10852 255.0
[M+Na-2H]- 640.06934 232.5
[M]+ 619.09412 245.4
[M]- 619.09522 245.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe