CID 490615

1-naphthalenesulfonamide, n-[2-[(3as,6s,6ar)-4-(cyclopropylcarbonyl)hexahydro-6-methyl-5-oxopyrrolo[3,2-b]pyrrol-1(2h)-yl]-2-oxoethyl]-5-(dimethylamino)-n-methyl-

Structural Information

Molecular Formula
C26H32N4O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)CN(C)S(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C)N(C1=O)C(=O)C5CC5
InChI
InChI=1S/C26H32N4O5S/c1-16-24-21(30(25(16)32)26(33)17-11-12-17)13-14-29(24)23(31)15-28(4)36(34,35)22-10-6-7-18-19(22)8-5-9-20(18)27(2)3/h5-10,16-17,21,24H,11-15H2,1-4H3/t16-,21-,24+/m0/s1
InChIKey
VXTZYBLOQUVRGV-LYAKXMMSSA-N
Compound name
N-[2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]-5-(dimethylamino)-N-methylnaphthalene-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

512.20935 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.21663 219.1
[M+Na]+ 535.19857 224.6
[M-H]- 511.20207 229.9
[M+NH4]+ 530.24317 224.7
[M+K]+ 551.17251 220.5
[M+H-H2O]+ 495.20661 213.9
[M+HCOO]- 557.20755 229.6
[M+CH3COO]- 571.22320 252.5
[M+Na-2H]- 533.18402 214.5
[M]+ 512.20880 227.1
[M]- 512.20990 227.1
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

No patent data available for this compound.