CID 134144088

Chembl3951609

Structural Information

Molecular Formula
C36H61N5O7
SMILES
C[C@@H]1CC/C(=C/[C@H](OC(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C1=O)C(C)C)C)C)C)CC(C)C)C(C)(C)C)/C
InChI
InChI=1S/C36H61N5O7/c1-21(2)18-27-35(47)48-28(36(8,9)10)19-23(5)15-16-24(6)33(45)41-17-13-14-26(41)31(43)38-30(22(3)4)32(44)37-20-29(42)39(11)25(7)34(46)40(27)12/h19,21-22,24-28,30H,13-18,20H2,1-12H3,(H,37,44)(H,38,43)/b23-19+/t24-,25+,26+,27+,28+,30+/m1/s1
InChIKey
NEGZFRNAAJQQEG-NOFCQABOSA-N
Compound name
(3R,6E,8S,11S,14S,20S,23S)-8-tert-butyl-3,6,12,14,15-pentamethyl-11-(2-methylpropyl)-20-propan-2-yl-9-oxa-1,12,15,18,21-pentazabicyclo[21.3.0]hexacos-6-ene-2,10,13,16,19,22-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.4571 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.46438 263.6
[M+Na]+ 698.44632 265.9
[M-H]- 674.44982 261.3
[M+NH4]+ 693.49092 255.1
[M+K]+ 714.42026 262.5
[M+H-H2O]+ 658.45436 262.1
[M+HCOO]- 720.45530 256.3
[M+CH3COO]- 734.47095 270.8
[M+Na-2H]- 696.43177 245.9
[M]+ 675.45655 256.7
[M]- 675.45765 256.7
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.