CID 467087

(2s)-2-acetamido-n-[(1s)-1-[[(1s,2r)-1-benzyl-2-hydroxy-3-[[(3s,6s)-6-[(1s)-1-methylpropyl]-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]amino]propyl]carbamoyl]-2-methyl-propyl]-4-methyl-pentanamide

Structural Information

Molecular Formula
C41H62N6O7
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)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)O)C=C2
InChI
InChI=1S/C41H62N6O7/c1-8-27(6)37-40(52)42-19-12-20-54-31-17-15-30(16-18-31)23-33(38(50)47-37)43-24-35(49)32(22-29-13-10-9-11-14-29)45-41(53)36(26(4)5)46-39(51)34(21-25(2)3)44-28(7)48/h9-11,13-18,25-27,32-37,43,49H,8,12,19-24H2,1-7H3,(H,42,52)(H,44,48)(H,45,53)(H,46,51)(H,47,50)/t27-,32-,33-,34-,35+,36-,37-/m0/s1
InChIKey
QCJUNBVOLRPXTN-PBBOXNPKSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.468 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.47528 271.4
[M+Na]+ 773.45722 272.5
[M-H]- 749.46072 267.5
[M+NH4]+ 768.50182 271.3
[M+K]+ 789.43116 257.8
[M+H-H2O]+ 733.46526 245.9
[M+HCOO]- 795.46620 272.2
[M+CH3COO]- 809.48185 275.0
[M+Na-2H]- 771.44267 287.4
[M]+ 750.46745 300.8
[M]- 750.46855 300.8
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.