CID 10579617

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

Structural Information

Molecular Formula
C33H46N4O7
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)O[C@H]4CCOC4)O)C=C2
InChI
InChI=1S/C33H46N4O7/c1-3-22(2)30-32(40)34-15-7-16-43-25-12-10-24(11-13-25)19-28(31(39)37-30)35-20-29(38)27(18-23-8-5-4-6-9-23)36-33(41)44-26-14-17-42-21-26/h4-6,8-13,22,26-30,35,38H,3,7,14-21H2,1-2H3,(H,34,40)(H,36,41)(H,37,39)/t22-,26-,27-,28-,29+,30-/m0/s1
InChIKey
BIJNHCLUEIIWJZ-HRRGUNJGSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.3367 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.34398 231.0
[M+Na]+ 633.32592 220.1
[M-H]- 609.32942 213.3
[M+NH4]+ 628.37052 228.1
[M+K]+ 649.29986 224.2
[M+H-H2O]+ 593.33396 230.9
[M+HCOO]- 655.33490 219.2
[M+CH3COO]- 669.35055 225.4
[M+Na-2H]- 631.31137 258.2
[M]+ 610.33615 227.7
[M]- 610.33725 227.7
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.