CID 472728

178047-88-6

Structural Information

Molecular Formula
C38H59N3O9
SMILES
CCCOCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=C(C(=C(C=C1)OC)OC)OC)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C38H59N3O9/c1-10-20-49-21-14-19-39-36(44)32(25(2)3)41-35(43)28(23-27-17-18-31(46-7)34(48-9)33(27)47-8)24-30(42)29(22-26-15-12-11-13-16-26)40-37(45)50-38(4,5)6/h11-13,15-18,25,28-30,32,42H,10,14,19-24H2,1-9H3,(H,39,44)(H,40,45)(H,41,43)/t28-,29+,30+,32+/m1/s1
InChIKey
OFFCUTVKCNTAKF-GIGUTINRSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-3-methyl-1-oxo-1-(3-propoxypropylamino)butan-2-yl]amino]-6-oxo-1-phenyl-5-[(2,3,4-trimethoxyphenyl)methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

701.4251 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.43238 248.4
[M+Na]+ 724.41432 261.0
[M-H]- 700.41782 257.1
[M+NH4]+ 719.45892 261.4
[M+K]+ 740.38826 256.9
[M+H-H2O]+ 684.42236 250.3
[M+HCOO]- 746.42330 245.4
[M+CH3COO]- 760.43895 288.5
[M+Na-2H]- 722.39977 237.5
[M]+ 701.42455 244.8
[M]- 701.42565 244.8
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

No patent data available for this compound.