CID 5481614

(3r,4s,6r)-3-cyclohexylmethyl-4-hydroxy-6-((1s,2r)-2-hydroxyindan-1-ylcarbamoyl)-7-(4-hydroxyphenyl)-heptanoic acid tert-butyl ester

Structural Information

Molecular Formula
C34H47NO6
SMILES
CC(C)(C)OC(=O)C[C@@H](CC1CCCCC1)[C@H](C[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C34H47NO6/c1-34(2,3)41-31(39)21-25(17-22-9-5-4-6-10-22)29(37)20-26(18-23-13-15-27(36)16-14-23)33(40)35-32-28-12-8-7-11-24(28)19-30(32)38/h7-8,11-16,22,25-26,29-30,32,36-38H,4-6,9-10,17-21H2,1-3H3,(H,35,40)/t25-,26-,29+,30-,32+/m1/s1
InChIKey
KWXOKHUQFAGTIY-DWFYWPQTSA-N
Compound name
tert-butyl (3R,4S,6R)-3-(cyclohexylmethyl)-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.34033 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.34761 237.7
[M+Na]+ 588.32955 232.4
[M-H]- 564.33305 240.9
[M+NH4]+ 583.37415 240.5
[M+K]+ 604.30349 229.6
[M+H-H2O]+ 548.33759 229.5
[M+HCOO]- 610.33853 242.4
[M+CH3COO]- 624.35418 252.0
[M+Na-2H]- 586.31500 228.8
[M]+ 565.33978 233.2
[M]- 565.34088 233.2
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.