CID 491602

Benzeneacetic acid, a-[[[[(3r)-3-[[(2s)-2-[[(2s)-2-cyclohexyl-2-(1,3-dihydro-1,3-dioxo-2h-isoindol-2-yl)-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-1,2-dioxohexyl]amino]acetyl]amino]-, phenylmethyl ester, (a1s)-

Structural Information

Molecular Formula
C45H53N5O9
SMILES
CCC[C@H](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)N4C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C45H53N5O9/c1-4-16-34(39(52)42(55)46-26-36(51)49-37(30-19-10-6-11-20-30)45(58)59-27-29-17-8-5-9-18-29)47-40(53)35(25-28(2)3)48-41(54)38(31-21-12-7-13-22-31)50-43(56)32-23-14-15-24-33(32)44(50)57/h5-6,8-11,14-15,17-20,23-24,28,31,34-35,37-38H,4,7,12-13,16,21-22,25-27H2,1-3H3,(H,46,55)(H,47,53)(H,48,54)(H,49,51)/t34-,35+,37+,38+/m1/s1
InChIKey
FTZQXXRKGIXXQP-ZCNNKMAESA-N
Compound name
benzyl (2S)-2-[[2-[[(3R)-3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.38434 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.39162 275.1
[M+Na]+ 830.37356 278.0
[M-H]- 806.37706 279.6
[M+NH4]+ 825.41816 278.7
[M+K]+ 846.34750 271.2
[M+H-H2O]+ 790.38160 251.5
[M+HCOO]- 852.38254 279.3
[M+CH3COO]- 866.39819 308.5
[M+Na-2H]- 828.35901 301.8
[M]+ 807.38379 314.8
[M]- 807.38489 314.8
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.