CID 3011321

Schembl29376356

Structural Information

Molecular Formula
C36H36N2O7
SMILES
C1=CC=C(C=C1)C[C@@H](C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)COC3=CC=C(C=C3)C=O)O)NC(=O)COC4=CC=C(C=C4)C=O
InChI
InChI=1S/C36H36N2O7/c39-22-28-11-15-31(16-12-28)44-24-35(42)37-30(19-26-7-3-1-4-8-26)21-34(41)33(20-27-9-5-2-6-10-27)38-36(43)25-45-32-17-13-29(23-40)14-18-32/h1-18,22-23,30,33-34,41H,19-21,24-25H2,(H,37,42)(H,38,43)/t30-,33-,34-/m0/s1
InChIKey
NVGGDJFEKHWWOY-SKTSAMEXSA-N
Compound name
2-(4-formylphenoxy)-N-[(2S,4S,5S)-5-[[2-(4-formylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

121
Patents

608.25226 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.25954 246.1
[M+Na]+ 631.24148 242.4
[M-H]- 607.24498 254.3
[M+NH4]+ 626.28608 243.9
[M+K]+ 647.21542 239.4
[M+H-H2O]+ 591.24952 232.2
[M+HCOO]- 653.25046 262.2
[M+CH3COO]- 667.26611 263.4
[M+Na-2H]- 629.22693 242.3
[M]+ 608.25171 247.8
[M]- 608.25281 247.8
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