CID 469001

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

Structural Information

Molecular Formula
C43H58N4O6
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCOC3=CC4=CC=CC=C4C=C3C(=O)N1)[C@@H](CN5C[C@H]6CCCC[C@H]6C[C@H]5C(=O)NC(C)(C)C)O
InChI
InChI=1S/C43H58N4O6/c1-27(2)39-42(51)44-35(37(48)26-47-25-32-14-9-8-12-30(32)23-36(47)41(50)46-43(3,4)5)21-28-15-17-33(18-16-28)52-19-10-20-53-38-24-31-13-7-6-11-29(31)22-34(38)40(49)45-39/h6-7,11,13,15-18,22,24,27,30,32,35-37,39,48H,8-10,12,14,19-21,23,25-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t30-,32+,35-,36-,37+,39-/m0/s1
InChIKey
ZABNQKMXHNVFGT-JAJWOXGNSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-[(19S,22S)-17,20-dioxo-19-propan-2-yl-2,6-dioxa-18,21-diazatetracyclo[22.2.2.07,16.09,14]octacosa-1(27),7,9,11,13,15,24(28),25-octaen-22-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

726.4356 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.44288 279.6
[M+Na]+ 749.42482 282.7
[M-H]- 725.42832 271.3
[M+NH4]+ 744.46942 278.3
[M+K]+ 765.39876 268.3
[M+H-H2O]+ 709.43286 258.9
[M+HCOO]- 771.43380 279.4
[M+CH3COO]- 785.44945 281.9
[M+Na-2H]- 747.41027 282.1
[M]+ 726.43505 294.3
[M]- 726.43615 294.3
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.