CID 461229

169168-47-2

Structural Information

Molecular Formula
C36H47N5O6S2
SMILES
CC(=O)N[C@H](CS(=O)(=O)C1=CC=CC2=C1N=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN4C[C@H]5CCS[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C36H47N5O6S2/c1-23(42)38-28(22-49(46,47)32-14-8-12-25-13-9-16-37-33(25)32)34(44)39-27(18-24-10-6-5-7-11-24)30(43)21-41-20-26-15-17-48-31(26)19-29(41)35(45)40-36(2,3)4/h5-14,16,26-31,43H,15,17-22H2,1-4H3,(H,38,42)(H,39,44)(H,40,45)/t26-,27+,28-,29+,30-,31+/m1/s1
InChIKey
CBVONKNRKVRZIS-HLCMLFPZSA-N
Compound name
(3aR,6S,7aS)-5-[(2R,3S)-3-[[(2S)-2-acetamido-3-quinolin-8-ylsulfonylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-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

709.29675 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.30403 248.7
[M+Na]+ 732.28597 242.2
[M-H]- 708.28947 250.9
[M+NH4]+ 727.33057 245.1
[M+K]+ 748.25991 240.1
[M+H-H2O]+ 692.29401 241.8
[M+HCOO]- 754.29495 243.9
[M+CH3COO]- 768.31060 279.6
[M+Na-2H]- 730.27142 250.6
[M]+ 709.29620 248.2
[M]- 709.29730 248.2
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.