CID 473318

(3s,6s)-3-[(1r)-2-[[(3s,6s)-4,7-dioxo-6-sec-butyl-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]amino]-1-hydroxy-ethyl]-6-isopropyl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(17),14(18),15-triene-5,8-dione

Structural Information

Molecular Formula
C38H55N5O7
SMILES
CCC(C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC[C@H]([C@@H]3CC4=CC=C(C=C4)OCCCCC(=O)N[C@H](C(=O)N3)C(C)C)O)C=C2
InChI
InChI=1S/C38H55N5O7/c1-5-25(4)35-37(47)39-18-8-20-50-29-16-12-27(13-17-29)22-31(36(46)43-35)40-23-32(44)30-21-26-10-14-28(15-11-26)49-19-7-6-9-33(45)42-34(24(2)3)38(48)41-30/h10-17,24-25,30-32,34-35,40,44H,5-9,18-23H2,1-4H3,(H,39,47)(H,41,48)(H,42,45)(H,43,46)/t25?,30-,31-,32+,34-,35-/m0/s1
InChIKey
IQTJOKWDQPOLTH-MLQKJNJUSA-N
Compound name
(9S,12S)-12-[(1R)-2-[[(8S,11S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-1-hydroxyethyl]-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

693.41016 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.41744 277.0
[M+Na]+ 716.39938 282.5
[M-H]- 692.40288 269.9
[M+NH4]+ 711.44398 276.1
[M+K]+ 732.37332 265.5
[M+H-H2O]+ 676.40742 259.3
[M+HCOO]- 738.40836 277.1
[M+CH3COO]- 752.42401 279.2
[M+Na-2H]- 714.38483 273.8
[M]+ 693.40961 285.8
[M]- 693.41071 285.8
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.