CID 491604

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]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C39H61N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C39H61N5O9/c1-9-16-28(33(46)36(49)40-22-30(45)43-32(27-19-14-11-15-20-27)37(50)53-39(6,7)8)41-34(47)29(21-24(2)3)42-35(48)31(26-17-12-10-13-18-26)44-38(51)52-23-25(4)5/h11,14-15,19-20,24-26,28-29,31-32H,9-10,12-13,16-18,21-23H2,1-8H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,51)/t28?,29-,31-,32?/m0/s1
InChIKey
PHHWHAUDBBQYMR-WBVOFJQMSA-N
Compound name
tert-butyl 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

743.4469 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.45418 247.7
[M+Na]+ 766.43612 266.6
[M-H]- 742.43962 268.1
[M+NH4]+ 761.48072 268.3
[M+K]+ 782.41006 262.4
[M+H-H2O]+ 726.44416 251.8
[M+HCOO]- 788.44510 233.7
[M+CH3COO]- 802.46075 300.4
[M+Na-2H]- 764.42157 299.0
[M]+ 743.44635 241.5
[M]- 743.44745 241.5
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.