CID 468999

2-npth-asn-phe-psi [ch(o)ch2]-diq-nh-tbu 18-member macrocyclic

Structural Information

Molecular Formula
C42H55N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@@H]3CC4=CC=C(C=C4)OCCCOC5=CC6=CC=CC=C6C=C5C(=O)N[C@H](C(=O)N3)CC(=O)N)O
InChI
InChI=1S/C42H55N5O7/c1-42(2,3)46-41(52)35-21-28-10-6-7-12-30(28)24-47(35)25-36(48)33-19-26-13-15-31(16-14-26)53-17-8-18-54-37-22-29-11-5-4-9-27(29)20-32(37)39(50)45-34(23-38(43)49)40(51)44-33/h4-5,9,11,13-16,20,22,28,30,33-36,48H,6-8,10,12,17-19,21,23-25H2,1-3H3,(H2,43,49)(H,44,51)(H,45,50)(H,46,52)/t28-,30+,33-,34-,35-,36+/m0/s1
InChIKey
BWWVOUZOSLUBHW-KSZBKLKBSA-N
Compound name
(3S,4aS,8aS)-2-[(2R)-2-[(19S,22S)-19-(2-amino-2-oxoethyl)-17,20-dioxo-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]-N-tert-butyl-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

741.41016 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.41744 274.6
[M+Na]+ 764.39938 277.1
[M-H]- 740.40288 265.9
[M+NH4]+ 759.44398 273.2
[M+K]+ 780.37332 264.3
[M+H-H2O]+ 724.40742 253.9
[M+HCOO]- 786.40836 274.3
[M+CH3COO]- 800.42401 277.0
[M+Na-2H]- 762.38483 278.8
[M]+ 741.40961 289.9
[M]- 741.41071 289.9
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.