CID 468998

2-npth-asn-phe-psi [ch(o)ch2]-diq-nh-tbu 17-member macrocyclic

Structural Information

Molecular Formula
C41H53N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@@H]3CC4=CC=C(C=C4)OCCOC5=CC6=CC=CC=C6C=C5C(=O)N[C@H](C(=O)N3)CC(=O)N)O
InChI
InChI=1S/C41H53N5O7/c1-41(2,3)45-40(51)34-20-27-9-6-7-11-29(27)23-46(34)24-35(47)32-18-25-12-14-30(15-13-25)52-16-17-53-36-21-28-10-5-4-8-26(28)19-31(36)38(49)44-33(22-37(42)48)39(50)43-32/h4-5,8,10,12-15,19,21,27,29,32-35,47H,6-7,9,11,16-18,20,22-24H2,1-3H3,(H2,42,48)(H,43,50)(H,44,49)(H,45,51)/t27-,29+,32-,33-,34-,35+/m0/s1
InChIKey
BXXKSGNCOZTWCZ-KCWCWIANSA-N
Compound name
(3S,4aS,8aS)-2-[(2R)-2-[(18S,21S)-18-(2-amino-2-oxoethyl)-16,19-dioxo-2,5-dioxa-17,20-diazatetracyclo[21.2.2.06,15.08,13]heptacosa-1(26),6,8,10,12,14,23(27),24-octaen-21-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

727.3945 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.40178 273.3
[M+Na]+ 750.38372 275.8
[M-H]- 726.38722 264.4
[M+NH4]+ 745.42832 271.9
[M+K]+ 766.35766 262.8
[M+H-H2O]+ 710.39176 252.5
[M+HCOO]- 772.39270 273.0
[M+CH3COO]- 786.40835 275.7
[M+Na-2H]- 748.36917 277.8
[M]+ 727.39395 288.8
[M]- 727.39505 288.8
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.