CID 5480802

Noa-his-cvd-ahi

Structural Information

Molecular Formula
C42H53N5O7
SMILES
CC(C)[C@H]([C@H]([C@@H](C(CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)COC3=CC=CC4=CC=CC=C43)O)O)C(=O)NC5[C@@H](CC6=CC=CC=C56)O
InChI
InChI=1S/C42H53N5O7/c1-25(2)37(42(53)47-38-31-17-9-7-14-28(31)20-34(38)48)40(51)39(50)32(19-26-11-4-3-5-12-26)46-41(52)33(21-29-22-43-24-44-29)45-36(49)23-54-35-18-10-15-27-13-6-8-16-30(27)35/h6-10,13-18,22,24-26,32-34,37-40,48,50-51H,3-5,11-12,19-21,23H2,1-2H3,(H,43,44)(H,45,49)(H,46,52)(H,47,53)/t32?,33-,34+,37+,38?,39+,40+/m0/s1
InChIKey
HTYGJLSTEURLPB-VTOHDQHHSA-N
Compound name
(2R,3R,4R)-6-cyclohexyl-3,4-dihydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

739.3945 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.40178 255.9
[M+Na]+ 762.38372 261.1
[M-H]- 738.38722 258.0
[M+NH4]+ 757.42832 259.8
[M+K]+ 778.35766 259.2
[M+H-H2O]+ 722.39176 232.9
[M+HCOO]- 784.39270 260.7
[M+CH3COO]- 798.40835 286.1
[M+Na-2H]- 760.36917 274.1
[M]+ 739.39395 293.0
[M]- 739.39505 293.0
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

patents stripe