CID 16680915

Isaridin e

Structural Information

Molecular Formula
C35H53N5O7
SMILES
CC(C)CC1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)O1)C(C)C)C)C(C)C)C)CC3=CC=CC=C3
InChI
InChI=1S/C35H53N5O7/c1-21(2)19-27-34(45)40-18-12-15-26(40)31(42)37-25(20-24-13-10-9-11-14-24)33(44)39(8)30(23(5)6)35(46)38(7)29(22(3)4)32(43)36-17-16-28(41)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,43)(H,37,42)/t25-,26-,27?,29-,30-/m0/s1
InChIKey
RTZWJENDDHDLIV-UTKDJJAFSA-N
Compound name
(10S,13S,16S,19S)-16-benzyl-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

655.3945 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.40178 257.0
[M+Na]+ 678.38372 258.0
[M-H]- 654.38722 255.8
[M+NH4]+ 673.42832 247.9
[M+K]+ 694.35766 254.2
[M+H-H2O]+ 638.39176 252.1
[M+HCOO]- 700.39270 251.9
[M+CH3COO]- 714.40835 267.1
[M+Na-2H]- 676.36917 239.1
[M]+ 655.39395 249.3
[M]- 655.39505 249.3
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