CID 15953965

[4-((2s,3r)-2-[(tert-butoxycarbonyl)amino]-3-hydroxy-4-{[(8s,11s)-8-[(1s)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}butyl)phenoxy]acetic acid hexyl ester

Structural Information

Molecular Formula
C41H62N4O9
SMILES
CCCCCCOC(=O)COC1=CC=C(C=C1)C[C@@H]([C@@H](CN[C@H]2CC3=CC=C(C=C3)OCCCNC(=O)[C@@H](NC2=O)[C@@H](C)CC)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C41H62N4O9/c1-7-9-10-11-22-52-36(47)27-53-32-19-15-29(16-20-32)24-33(44-40(50)54-41(4,5)6)35(46)26-43-34-25-30-13-17-31(18-14-30)51-23-12-21-42-39(49)37(28(3)8-2)45-38(34)48/h13-20,28,33-35,37,43,46H,7-12,21-27H2,1-6H3,(H,42,49)(H,44,50)(H,45,48)/t28-,33-,34-,35+,37-/m0/s1
InChIKey
LLVUKMROSUWHSI-KTRFFKRJSA-N
Compound name
hexyl 2-[4-[(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-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.45166 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.45894 278.2
[M+Na]+ 777.44088 280.9
[M-H]- 753.44438 271.6
[M+NH4]+ 772.48548 277.0
[M+K]+ 793.41482 263.1
[M+H-H2O]+ 737.44892 253.6
[M+HCOO]- 799.44986 278.0
[M+CH3COO]- 813.46551 281.6
[M+Na-2H]- 775.42633 285.9
[M]+ 754.45111 294.7
[M]- 754.45221 294.7
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.