CID 71454620

Viequeamide d

Structural Information

Molecular Formula
C44H69N5O9
SMILES
CCCCC[C@H]1C(C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)(C)C
InChI
InChI=1S/C44H69N5O9/c1-13-14-16-23-33-44(9,10)43(56)46-34(26(2)3)40(53)48(12)36(28(6)7)42(55)57-32(25-30-20-17-15-18-21-30)39(52)49-24-19-22-31(49)38(51)47(11)29(8)37(50)45-35(27(4)5)41(54)58-33/h15,17-18,20-21,26-29,31-36H,13-14,16,19,22-25H2,1-12H3,(H,45,50)(H,46,56)/t29-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
QCVXHIWOHZXQKT-ZBZKAUHLSA-N
Compound name
(3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pentyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

811.5095 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.51678 277.6
[M+Na]+ 834.49872 281.9
[M-H]- 810.50222 270.3
[M+NH4]+ 829.54332 275.9
[M+K]+ 850.47266 258.6
[M+H-H2O]+ 794.50676 253.2
[M+HCOO]- 856.50770 276.9
[M+CH3COO]- 870.52335 298.5
[M+Na-2H]- 832.48417 285.1
[M]+ 811.50895 285.9
[M]- 811.51005 285.9
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.