CID 3011034

L-iditol, 1,2,5,6-tetradeoxy-2,5-bis[[2-(dimethylamino)-3-methyl-1-oxobutyl]amino]-1,6-diphenyl-

Structural Information

Molecular Formula
C32H50N4O4
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)N(C)C)O)O)N(C)C
InChI
InChI=1S/C32H50N4O4/c1-21(2)27(35(5)6)31(39)33-25(19-23-15-11-9-12-16-23)29(37)30(38)26(20-24-17-13-10-14-18-24)34-32(40)28(22(3)4)36(7)8/h9-18,21-22,25-30,37-38H,19-20H2,1-8H3,(H,33,39)(H,34,40)/t25-,26-,27?,28?,29+,30+/m0/s1
InChIKey
QLSQGASUBXAXST-PKEKXKOWSA-N
Compound name
2-(dimethylamino)-N-[(2S,3R,4R,5S)-5-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.3832 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.39048 243.4
[M+Na]+ 577.37242 235.7
[M-H]- 553.37592 246.7
[M+NH4]+ 572.41702 244.8
[M+K]+ 593.34636 238.4
[M+H-H2O]+ 537.38046 233.2
[M+HCOO]- 599.38140 255.1
[M+CH3COO]- 613.39705 270.7
[M+Na-2H]- 575.35787 230.9
[M]+ 554.38265 242.9
[M]- 554.38375 242.9
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.