CID 10533102

(2r,3s,11's,8's)-3-[(2-quinolinylcarbonyl)amino]-2-propylmethyl]carbonyl]amino-4-phenyl-1-[11'-[7',10'-dioxo-8'-(1-methylpropyl)-2'-oxa-6',9'-diazabicyclo[11.2.2]heptadeca-13',15',16'-triene]amino]-butan-2-ol

Structural Information

Molecular Formula
C43H54N6O6
SMILES
CC[C@H](C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)C4=NC5=CC=CC=C5C=C4)O)C=C2
InChI
InChI=1S/C43H54N6O6/c1-5-28(4)39-42(53)44-22-11-23-55-32-19-16-30(17-20-32)25-36(41(52)49-39)45-26-37(50)35(24-29-12-7-6-8-13-29)47-43(54)38(27(2)3)48-40(51)34-21-18-31-14-9-10-15-33(31)46-34/h6-10,12-21,27-28,35-39,45,50H,5,11,22-26H2,1-4H3,(H,44,53)(H,47,54)(H,48,51)(H,49,52)/t28-,35-,36-,37+,38-,39-/m0/s1
InChIKey
PRDAIONOCJACSU-GERVPSNRSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[[(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]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

750.41046 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.41774 270.6
[M+Na]+ 773.39968 274.3
[M-H]- 749.40318 265.1
[M+NH4]+ 768.44428 270.7
[M+K]+ 789.37362 258.3
[M+H-H2O]+ 733.40772 245.3
[M+HCOO]- 795.40866 271.7
[M+CH3COO]- 809.42431 274.4
[M+Na-2H]- 771.38513 280.1
[M]+ 750.40991 299.0
[M]- 750.41101 299.0
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.