CID 473319

[(1s,2r)-3-((8s,11s)-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-1-(4-hydroxy-benzyl)-propyl]-carbamic acid tert!-butyl ester

Structural Information

Molecular Formula
C33H48N4O7
SMILES
CCC(C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC[C@H]([C@H](CC3=CC=C(C=C3)O)NC(=O)OC(C)(C)C)O)C=C2
InChI
InChI=1S/C33H48N4O7/c1-6-21(2)29-31(41)34-16-7-17-43-25-14-10-23(11-15-25)19-27(30(40)37-29)35-20-28(39)26(36-32(42)44-33(3,4)5)18-22-8-12-24(38)13-9-22/h8-15,21,26-29,35,38-39H,6-7,16-20H2,1-5H3,(H,34,41)(H,36,42)(H,37,40)/t21?,26-,27-,28+,29-/m0/s1
InChIKey
VWIJJJFTKHUJPN-FFSUGSTCSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-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-(4-hydroxyphenyl)butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.3523 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.35958 258.7
[M+Na]+ 635.34152 249.2
[M-H]- 611.34502 236.4
[M+NH4]+ 630.38612 255.5
[M+K]+ 651.31546 252.5
[M+H-H2O]+ 595.34956 259.2
[M+HCOO]- 657.35050 244.8
[M+CH3COO]- 671.36615 257.3
[M+Na-2H]- 633.32697 263.2
[M]+ 612.35175 272.0
[M]- 612.35285 272.0
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.