CID 466954

1-{(2s)-2-[(6s,9s,12s)-9-(2-amino-2-oxoethyl)-6-(4-hydroxybenzyl)-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl}-l-prolylisoleucyl-l-valinamide

Structural Information

Molecular Formula
C41H58N8O10
SMILES
CC[C@H](C)C(C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C[C@@H]([C@@H]2CC3=CC=C(C=C3)OCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CC4=CC=C(C=C4)O)O
InChI
InChI=1S/C41H58N8O10/c1-5-23(4)36(41(58)47-35(22(2)3)37(43)54)48-40(57)31-7-6-16-49(31)20-32(51)28-17-25-10-14-27(15-11-25)59-21-34(53)44-29(18-24-8-12-26(50)13-9-24)38(55)46-30(19-33(42)52)39(56)45-28/h8-15,22-23,28-32,35-36,50-51H,5-7,16-21H2,1-4H3,(H2,42,52)(H2,43,54)(H,44,53)(H,45,56)(H,46,55)(H,47,58)(H,48,57)/t23-,28-,29-,30-,31-,32-,35-,36?/m0/s1
InChIKey
QSAYYRSROJGDHI-WIYOQMPYSA-N
Compound name
(2S)-N-[(3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(6S,9S,12S)-9-(2-amino-2-oxoethyl)-6-[(4-hydroxyphenyl)methyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.4276 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.43488 271.6
[M+Na]+ 845.41682 271.5
[M-H]- 821.42032 264.8
[M+NH4]+ 840.46142 270.0
[M+K]+ 861.39076 260.1
[M+H-H2O]+ 805.42486 245.4
[M+HCOO]- 867.42580 270.8
[M+CH3COO]- 881.44145 273.5
[M+Na-2H]- 843.40227 279.8
[M]+ 822.42705 293.5
[M]- 822.42815 293.5
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.