CID 15953967

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

Structural Information

Molecular Formula
C37H53N5O7
SMILES
CC[C@H](C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC[C@H]([C@@H]3CC4=CC=C(C=C4)OCCCC(=O)N[C@H](C(=O)N3)C(C)C)O)C=C2
InChI
InChI=1S/C37H53N5O7/c1-5-24(4)34-36(46)38-17-7-19-49-28-15-11-26(12-16-28)21-30(35(45)42-34)39-22-31(43)29-20-25-9-13-27(14-10-25)48-18-6-8-32(44)41-33(23(2)3)37(47)40-29/h9-16,23-24,29-31,33-34,39,43H,5-8,17-22H2,1-4H3,(H,38,46)(H,40,47)(H,41,44)(H,42,45)/t24-,29-,30-,31+,33-,34-/m0/s1
InChIKey
XEBJVRKONXWQFU-HKERLIEGSA-N
Compound name
(8S,11S)-11-[(1R)-2-[[(8S,11S)-8-[(2S)-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]-8-propan-2-yl-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-triene-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.3945 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.40178 275.7
[M+Na]+ 702.38372 281.1
[M-H]- 678.38722 268.2
[M+NH4]+ 697.42832 274.6
[M+K]+ 718.35766 263.7
[M+H-H2O]+ 662.39176 257.6
[M+HCOO]- 724.39270 275.7
[M+CH3COO]- 738.40835 277.9
[M+Na-2H]- 700.36917 272.4
[M]+ 679.39395 284.5
[M]- 679.39505 284.5
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.