CID 10723861

(2s)-2-acetamido-n-[(1s)-1-[[(1s,2r)-1-benzyl-2-hydroxy-3-[[(3s,6s)-6-[(1s)-1-methylpropyl]-4,7-dioxo-13-oxa-5,8-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]amino]propyl]carbamoyl]-2-methyl-propyl]-4-methyl-pentanamide

Structural Information

Molecular Formula
C42H64N6O7
SMILES
CC[C@H](C)[C@H]1C(=O)NCCCCOC2=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/C42H64N6O7/c1-8-28(6)38-41(53)43-20-12-13-21-55-32-18-16-31(17-19-32)24-34(39(51)48-38)44-25-36(50)33(23-30-14-10-9-11-15-30)46-42(54)37(27(4)5)47-40(52)35(22-26(2)3)45-29(7)49/h9-11,14-19,26-28,33-38,44,50H,8,12-13,20-25H2,1-7H3,(H,43,53)(H,45,49)(H,46,54)(H,47,52)(H,48,51)/t28-,33-,34-,35-,36+,37-,38-/m0/s1
InChIKey
UBEHHRWNHHTYQL-IBZBSGAUSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(9S,12S)-9-[(2S)-butan-2-yl]-8,11-dioxo-2-oxa-7,10-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-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

764.48364 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.49092 271.6
[M+Na]+ 787.47286 272.6
[M-H]- 763.47636 267.6
[M+NH4]+ 782.51746 271.4
[M+K]+ 803.44680 258.2
[M+H-H2O]+ 747.48090 246.0
[M+HCOO]- 809.48184 272.3
[M+CH3COO]- 823.49749 275.0
[M+Na-2H]- 785.45831 287.1
[M]+ 764.48309 300.6
[M]- 764.48419 300.6
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.