CID 11966884

Guineamide d

Structural Information

Molecular Formula
C36H56N4O9
SMILES
CCCC1C(C(=O)O[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N([C@@H](C(=O)NCC(=O)N1)CC2=CC=C(C=C2)OC)C)C(C)C)C(C)C)C)C(C)C)C
InChI
InChI=1S/C36H56N4O9/c1-12-13-26-23(8)35(45)48-31(22(6)7)34(44)40(10)29(20(2)3)36(46)49-30(21(4)5)33(43)39(9)27(32(42)37-19-28(41)38-26)18-24-14-16-25(47-11)17-15-24/h14-17,20-23,26-27,29-31H,12-13,18-19H2,1-11H3,(H,37,42)(H,38,41)/t23?,26?,27-,29+,30+,31+/m1/s1
InChIKey
UFZHQKNOTHZBQG-WRCAOINYSA-N
Compound name
(2S,5S,8S,11R)-11-[(4-methoxyphenyl)methyl]-4,10,18-trimethyl-2,5,8-tri(propan-2-yl)-17-propyl-1,7-dioxa-4,10,13,16-tetrazacyclononadecane-3,6,9,12,15,19-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

688.4047 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.41198 264.9
[M+Na]+ 711.39392 267.6
[M-H]- 687.39742 265.3
[M+NH4]+ 706.43852 252.6
[M+K]+ 727.36786 266.1
[M+H-H2O]+ 671.40196 259.7
[M+HCOO]- 733.40290 261.5
[M+CH3COO]- 747.41855 277.5
[M+Na-2H]- 709.37937 247.5
[M]+ 688.40415 263.4
[M]- 688.40525 263.4
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