CID 461231

Bdbm826

Structural Information

Molecular Formula
C35H47N5O7S3
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCS2)CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CS(=O)(=O)C4=CC=CC5=C4N=CC=C5)NS(=O)(=O)C)O
InChI
InChI=1S/C35H47N5O7S3/c1-35(2,3)38-34(43)28-19-30-25(15-17-48-30)20-40(28)21-29(41)26(18-23-10-6-5-7-11-23)37-33(42)27(39-49(4,44)45)22-50(46,47)31-14-8-12-24-13-9-16-36-32(24)31/h5-14,16,25-30,39,41H,15,17-22H2,1-4H3,(H,37,42)(H,38,43)/t25-,26+,27-,28+,29-,30+/m1/s1
InChIKey
QDNTXUZUWFKCPF-HAYFFOTOSA-N
Compound name
(3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-quinolin-8-ylsulfonylpropanoyl]amino]-4-phenylbutyl]-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.26373 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.27101 249.9
[M+Na]+ 768.25295 243.5
[M-H]- 744.25645 250.3
[M+NH4]+ 763.29755 245.0
[M+K]+ 784.22689 240.6
[M+H-H2O]+ 728.26099 244.6
[M+HCOO]- 790.26193 240.7
[M+CH3COO]- 804.27758 280.7
[M+Na-2H]- 766.23840 258.5
[M]+ 745.26318 249.6
[M]- 745.26428 249.6
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

No patent data available for this compound.