CID 6481515

Benzeneacetic acid, a-[[(9s,12s)-12-cyclohexyl-17-methyl-9-(2-methylpropyl)-1,4,5,8,11,14-hexaoxo-6-propyl-15-oxa-3,7,10,13-tetraazaoctadec-1-yl]amino]-, phenylmethyl ester, (as)-

Structural Information

Molecular Formula
C42H59N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C42H59N5O9/c1-6-16-32(44-38(50)33(23-27(2)3)45-39(51)35(30-19-12-8-13-20-30)47-42(54)56-25-28(4)5)37(49)40(52)43-24-34(48)46-36(31-21-14-9-15-22-31)41(53)55-26-29-17-10-7-11-18-29/h7,9-11,14-15,17-18,21-22,27-28,30,32-33,35-36H,6,8,12-13,16,19-20,23-26H2,1-5H3,(H,43,52)(H,44,50)(H,45,51)(H,46,48)(H,47,54)/t32?,33-,35-,36-/m0/s1
InChIKey
DAEJTIWYMUJRCA-HPWANHJGSA-N
Compound name
benzyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

777.4313 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.43858 275.9
[M+Na]+ 800.42052 276.5
[M-H]- 776.42402 280.8
[M+NH4]+ 795.46512 272.9
[M+K]+ 816.39446 268.3
[M+H-H2O]+ 760.42856 252.4
[M+HCOO]- 822.42950 243.2
[M+CH3COO]- 836.44515 305.2
[M+Na-2H]- 798.40597 310.6
[M]+ 777.43075 316.6
[M]- 777.43185 316.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.