CID 164511691

(3r,6r,10r,13r,16r,19r)-3-benzyl-16-[(4-methoxyphenyl)methyl]-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone

Structural Information

Molecular Formula
C44H59N5O8
SMILES
C[C@@H]1C(=O)O[C@@H](C(C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N2CCC[C@@H]2C(=O)N([C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)C)CC4=CC=CC=C4)C)C(C)C)(C)C)CCCC#C
InChI
InChI=1S/C44H59N5O8/c1-10-11-13-20-36-44(5,6)43(55)46-37(28(2)3)41(53)48(8)35(27-30-17-14-12-15-18-30)40(52)49-25-16-19-33(49)39(51)47(7)34(38(50)45-29(4)42(54)57-36)26-31-21-23-32(56-9)24-22-31/h1,12,14-15,17-18,21-24,28-29,33-37H,11,13,16,19-20,25-27H2,2-9H3,(H,45,50)(H,46,55)/t29-,33-,34-,35-,36-,37-/m1/s1
InChIKey
HJYCXTGQLGFPMU-WWZNHFOFSA-N
Compound name
(3R,6R,10R,13R,16R,19R)-3-benzyl-16-[(4-methoxyphenyl)methyl]-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.43634 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.44362 274.0
[M+Na]+ 808.42556 278.0
[M-H]- 784.42906 271.8
[M+NH4]+ 803.47016 261.6
[M+K]+ 824.39950 269.8
[M+H-H2O]+ 768.43360 260.8
[M+HCOO]- 830.43454 265.3
[M+CH3COO]- 844.45019 286.9
[M+Na-2H]- 806.41101 290.1
[M]+ 785.43579 263.8
[M]- 785.43689 263.8
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.