CID 444481

[1-benzyl-3-(8-sec-butyl-7,10-dioxo-2-oxa-6,9-diaza-bicyclo[11.2.2] heptadeca-1(16),13(17),14-trien-11-ylamino)-2-hydroxy-propyl]-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C33H48N4O6
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)OC(C)(C)C)O)C=C2
InChI
InChI=1S/C33H48N4O6/c1-6-22(2)29-31(40)34-17-10-18-42-25-15-13-24(14-16-25)20-27(30(39)37-29)35-21-28(38)26(19-23-11-8-7-9-12-23)36-32(41)43-33(3,4)5/h7-9,11-16,22,26-29,35,38H,6,10,17-21H2,1-5H3,(H,34,40)(H,36,41)(H,37,39)/t22-,26-,27-,28+,29-/m0/s1
InChIKey
RFUKEYSMPSCDLJ-CLFZCTPNSA-N
Compound name
tert-butyl 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

2
References

0
Patents

596.35736 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.36464 254.5
[M+Na]+ 619.34658 244.9
[M-H]- 595.35008 233.1
[M+NH4]+ 614.39118 252.3
[M+K]+ 635.32052 247.6
[M+H-H2O]+ 579.35462 254.3
[M+HCOO]- 641.35556 241.9
[M+CH3COO]- 655.37121 255.4
[M+Na-2H]- 617.33203 257.1
[M]+ 596.35681 252.6
[M]- 596.35791 252.6
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.