CID 456033

Dtxsid301026137

Structural Information

Molecular Formula
C39H47N5O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)S(=O)(=O)C5=CC=CC6=C5N=CC=C6
InChI
InChI=1S/C39H47N5O6S/c1-39(2,3)42-38(48)32-25-44(51(49,50)34-17-9-14-27-15-10-18-40-35(27)34)20-19-43(32)24-30(45)22-29(21-26-11-5-4-6-12-26)37(47)41-36-31-16-8-7-13-28(31)23-33(36)46/h4-18,29-30,32-33,36,45-46H,19-25H2,1-3H3,(H,41,47)(H,42,48)/t29-,30+,32+,33-,36+/m1/s1
InChIKey
VBXNXLBIEHWXSR-VVRVXINASA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-quinolin-8-ylsulfonylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

713.3247 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.33198 255.0
[M+Na]+ 736.31392 250.7
[M-H]- 712.31742 259.8
[M+NH4]+ 731.35852 249.1
[M+K]+ 752.28786 247.3
[M+H-H2O]+ 696.32196 245.0
[M+HCOO]- 758.32290 252.8
[M+CH3COO]- 772.33855 279.3
[M+Na-2H]- 734.29937 254.7
[M]+ 713.32415 253.1
[M]- 713.32525 253.1
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.