CID 456032

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C40H46N4O7
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)C(=O)C5=CC6=CC=CC=C6OC5=O
InChI
InChI=1S/C40H46N4O7/c1-40(2,3)42-37(48)32-24-44(38(49)31-21-27-14-8-10-16-34(27)51-39(31)50)18-17-43(32)23-29(45)20-28(19-25-11-5-4-6-12-25)36(47)41-35-30-15-9-7-13-26(30)22-33(35)46/h4-16,21,28-29,32-33,35,45-46H,17-20,22-24H2,1-3H3,(H,41,47)(H,42,48)/t28-,29+,32+,33-,35+/m1/s1
InChIKey
WVOSVUDMDYDQMC-JMGLEEQKSA-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-(2-oxochromene-3-carbonyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.3367 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.34398 258.6
[M+Na]+ 717.32592 254.2
[M-H]- 693.32942 265.8
[M+NH4]+ 712.37052 252.7
[M+K]+ 733.29986 252.9
[M+H-H2O]+ 677.33396 247.0
[M+HCOO]- 739.33490 261.0
[M+CH3COO]- 753.35055 281.2
[M+Na-2H]- 715.31137 253.3
[M]+ 694.33615 255.9
[M]- 694.33725 255.9
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.