CID 493822

Chembl311514

Structural Information

Molecular Formula
C38H47N5O6
SMILES
CCNC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](COC4=CC=CC=C34)O)O)C(C)(C)C5=CC6=C(O5)C=CN=C6
InChI
InChI=1S/C38H47N5O6/c1-4-40-37(47)30-23-43(38(2,3)34-20-27-21-39-15-14-32(27)49-34)17-16-42(30)22-28(44)19-26(18-25-10-6-5-7-11-25)36(46)41-35-29-12-8-9-13-33(29)48-24-31(35)45/h5-15,20-21,26,28,30-31,35,44-45H,4,16-19,22-24H2,1-3H3,(H,40,47)(H,41,46)/t26-,28+,30+,31-,35+/m1/s1
InChIKey
JZXMAVVBPXQVSM-ISNJGAFBSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-ethyl-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

669.35266 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.35994 254.5
[M+Na]+ 692.34188 250.7
[M-H]- 668.34538 261.2
[M+NH4]+ 687.38648 247.1
[M+K]+ 708.31582 249.1
[M+H-H2O]+ 652.34992 241.8
[M+HCOO]- 714.35086 256.0
[M+CH3COO]- 728.36651 276.1
[M+Na-2H]- 690.32733 251.1
[M]+ 669.35211 252.4
[M]- 669.35321 252.4
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.