CID 461942

(2s,11's,8's)-2-(tert-butoxycarbonylamino)-3-phenyl-1-[[7',10'-dioxo-8'-(1-methylpropyl)-2'-oxa-6',9'-diazabicyclo[11.2.2]heptadeca-13',15',16'-trien-11-yl]amino]propane

Structural Information

Molecular Formula
C32H46N4O5
SMILES
CC[C@H](C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)C=C2
InChI
InChI=1S/C32H46N4O5/c1-6-22(2)28-30(38)33-17-10-18-40-26-15-13-24(14-16-26)20-27(29(37)36-28)34-21-25(19-23-11-8-7-9-12-23)35-31(39)41-32(3,4)5/h7-9,11-16,22,25,27-28,34H,6,10,17-21H2,1-5H3,(H,33,38)(H,35,39)(H,36,37)/t22-,25-,27-,28-/m0/s1
InChIKey
IPMMRFCBYFNVNO-DVHLBBAASA-N
Compound name
tert-butyl N-[(2S)-1-[[(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-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.3468 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.35408 248.5
[M+Na]+ 589.33602 240.3
[M-H]- 565.33952 228.4
[M+NH4]+ 584.38062 248.2
[M+K]+ 605.30996 242.1
[M+H-H2O]+ 549.34406 247.5
[M+HCOO]- 611.34500 238.4
[M+CH3COO]- 625.36065 251.7
[M+Na-2H]- 587.32147 252.1
[M]+ 566.34625 246.9
[M]- 566.34735 246.9
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.