CID 491629

Benzeneacetic acid, a-[[12-cyclohexyl-6,9-bis(cyclopropylmethyl)-17-methyl-1,4,5,8,11,14-hexaoxo-15-oxa-3,7,10,13-tetraazaoctadec-1-yl]amino]-, 1,1-dimethylethyl ester, (a1s)-

Structural Information

Molecular Formula
C40H59N5O9
SMILES
CC(C)COC(=O)NC(C1CCCCC1)C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)N[C@@H](C4=CC=CC=C4)C(=O)OC(C)(C)C
InChI
InChI=1S/C40H59N5O9/c1-24(2)23-53-39(52)45-32(27-12-8-6-9-13-27)36(49)43-30(21-26-18-19-26)35(48)42-29(20-25-16-17-25)34(47)37(50)41-22-31(46)44-33(28-14-10-7-11-15-28)38(51)54-40(3,4)5/h7,10-11,14-15,24-27,29-30,32-33H,6,8-9,12-13,16-23H2,1-5H3,(H,41,50)(H,42,48)(H,43,49)(H,44,46)(H,45,52)/t29?,30?,32?,33-/m0/s1
InChIKey
HZNZZXHQAGGSIT-ZHGXGMIJSA-N
Compound name
tert-butyl (2S)-2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.4313 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.43858 242.7
[M+Na]+ 776.42052 247.7
[M-H]- 752.42402 247.1
[M+NH4]+ 771.46512 263.8
[M+K]+ 792.39446 239.3
[M+H-H2O]+ 736.42856 220.1
[M+HCOO]- 798.42950 243.4
[M+CH3COO]- 812.44515 291.9
[M+Na-2H]- 774.40597 275.3
[M]+ 753.43075 272.7
[M]- 753.43185 272.7
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.