CID 468427

173094-17-2

Structural Information

Molecular Formula
C38H42N4O8
SMILES
CCOC(=O)NC1=CC=CC=C1C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4NC(=O)OCC)O)O
InChI
InChI=1S/C38H42N4O8/c1-3-49-37(47)41-29-21-13-11-19-27(29)35(45)39-31(23-25-15-7-5-8-16-25)33(43)34(44)32(24-26-17-9-6-10-18-26)40-36(46)28-20-12-14-22-30(28)42-38(48)50-4-2/h5-22,31-34,43-44H,3-4,23-24H2,1-2H3,(H,39,45)(H,40,46)(H,41,47)(H,42,48)/t31-,32-,33-,34+/m0/s1
InChIKey
QMXLEDQLAJUMEH-GZXHTMMISA-N
Compound name
ethyl N-[2-[[(2S,3R,4S,5S)-5-[[2-(ethoxycarbonylamino)benzoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.3003 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.30758 256.8
[M+Na]+ 705.28952 248.9
[M-H]- 681.29302 263.5
[M+NH4]+ 700.33412 250.4
[M+K]+ 721.26346 250.0
[M+H-H2O]+ 665.29756 243.6
[M+HCOO]- 727.29850 270.3
[M+CH3COO]- 741.31415 280.4
[M+Na-2H]- 703.27497 251.4
[M]+ 682.29975 255.9
[M]- 682.30085 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.