CID 6482648

Benzeneacetic acid, a-[[[[3-[[[(10s,13s)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-13-yl]carbonyl]amino]-1,2-dioxohexyl]amino]acetyl]amino]-, butyl ester, (as)-

Structural Information

Molecular Formula
C43H59N5O9
SMILES
CCCCOC(=O)[C@H](C1=CC=CC=C1)NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]2CC3=CC(=CC=C3)OCCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
InChI
InChI=1S/C43H59N5O9/c1-3-5-24-57-43(55)38(31-20-11-7-12-21-31)48-36(50)28-44-42(54)39(51)33(16-4-2)45-40(52)34-27-29-17-15-22-32(26-29)56-25-14-8-13-23-35(49)47-37(41(53)46-34)30-18-9-6-10-19-30/h7,11-12,15,17,20-22,26,30,33-34,37-38H,3-6,8-10,13-14,16,18-19,23-25,27-28H2,1-2H3,(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,50)/t33?,34-,37-,38-/m0/s1
InChIKey
MSKXNXNGECDTIO-HDRUWMPFSA-N
Compound name
butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

789.4313 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.43858 294.5
[M+Na]+ 812.42052 295.3
[M-H]- 788.42402 290.4
[M+NH4]+ 807.46512 293.7
[M+K]+ 828.39446 280.6
[M+H-H2O]+ 772.42856 264.8
[M+HCOO]- 834.42950 294.1
[M+CH3COO]- 848.44515 292.5
[M+Na-2H]- 810.40597 313.0
[M]+ 789.43075 317.0
[M]- 789.43185 317.0
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.