CID 469002

Bz-val-phe-psi [ch(o)ch2]-diq-nh-tbu 18-member macrocylic

Structural Information

Molecular Formula
C39H56N4O6
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCOC3=CC=CC=C3C(=O)N1)[C@@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C39H56N4O6/c1-25(2)35-38(47)40-31(33(44)24-43-23-28-12-7-6-11-27(28)22-32(43)37(46)42-39(3,4)5)21-26-15-17-29(18-16-26)48-19-10-20-49-34-14-9-8-13-30(34)36(45)41-35/h8-9,13-18,25,27-28,31-33,35,44H,6-7,10-12,19-24H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/t27-,28+,31-,32-,33+,35-/m0/s1
InChIKey
GRKWALBGUZROQR-FUQONNQVSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-[(15S,18S)-13,16-dioxo-15-propan-2-yl-2,6-dioxa-14,17-diazatricyclo[18.2.2.07,12]tetracosa-1(23),7,9,11,20(24),21-hexaen-18-yl]-2-hydroxyethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.42 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.42728 252.1
[M+Na]+ 699.40922 274.0
[M-H]- 675.41272 262.5
[M+NH4]+ 694.45382 269.8
[M+K]+ 715.38316 241.1
[M+H-H2O]+ 659.41726 247.7
[M+HCOO]- 721.41820 271.0
[M+CH3COO]- 735.43385 273.8
[M+Na-2H]- 697.39467 274.0
[M]+ 676.41945 283.9
[M]- 676.42055 283.9
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.