CID 478380

(3s,6s)-3-[2-[[(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]acetyl]-6-isopropyl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(17),14(18),15-triene-5,8-dione

Structural Information

Molecular Formula
C38H53N5O7
SMILES
CCC(C)[C@H]1C(=O)NCCCOC2=CC=C(CC(C(=O)N1)NCC(=O)[C@@H]3CC4=CC=C(C=C4)OCCCCC(=O)N[C@H](C(=O)N3)C(C)C)C=C2
InChI
InChI=1S/C38H53N5O7/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/h10-17,24-25,30-31,34-35,40H,5-9,18-23H2,1-4H3,(H,39,47)(H,41,48)(H,42,45)(H,43,46)/t25?,30-,31?,34-,35-/m0/s1
InChIKey
STPYNQCOJMHCIC-HBNHAMMASA-N
Compound name
(9S,12S)-12-[2-[[(8S)-8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]acetyl]-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

1
References

0
Patents

691.3945 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.40178 278.1
[M+Na]+ 714.38372 283.6
[M-H]- 690.38722 271.1
[M+NH4]+ 709.42832 277.2
[M+K]+ 730.35766 266.2
[M+H-H2O]+ 674.39176 260.4
[M+HCOO]- 736.39270 278.2
[M+CH3COO]- 750.40835 280.3
[M+Na-2H]- 712.36917 274.6
[M]+ 691.39395 286.9
[M]- 691.39505 286.9
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.