CID 9869699

Bms-189664

Structural Information

Molecular Formula
C22H34N6O4S
SMILES
CS(=O)(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(=N)N
InChI
InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1
InChIKey
UCVAQBJLJIKTFJ-MOPGFXCFSA-N
Compound name
(2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

478.23624 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.24352 204.5
[M+Na]+ 501.22546 205.6
[M+NH4]+ 496.27006 206.3
[M+K]+ 517.19940 204.9
[M-H]- 477.22896 205.7
[M+Na-2H]- 499.21091 206.5
[M]+ 478.23569 204.3
[M]- 478.23679 204.3
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