CID 491637

Benzeneacetic acid, a-[[12-cyclohexyl-6-cyclopropyl-9-(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
C39H57N5O9
SMILES
CC(C)COC(=O)NC(C1CCCCC1)C(=O)NC(CC2CC2)C(=O)NC(C3CC3)C(=O)C(=O)NCC(=O)N[C@@H](C4=CC=CC=C4)C(=O)OC(C)(C)C
InChI
InChI=1S/C39H57N5O9/c1-23(2)22-52-38(51)44-31(25-12-8-6-9-13-25)35(48)41-28(20-24-16-17-24)34(47)43-30(27-18-19-27)33(46)36(49)40-21-29(45)42-32(26-14-10-7-11-15-26)37(50)53-39(3,4)5/h7,10-11,14-15,23-25,27-28,30-32H,6,8-9,12-13,16-22H2,1-5H3,(H,40,49)(H,41,48)(H,42,45)(H,43,47)(H,44,51)/t28?,30?,31?,32-/m0/s1
InChIKey
IOMBPYQNXOGGFE-LMIYACKRSA-N
Compound name
tert-butyl (2S)-2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-cyclopropylpropanoyl]amino]-3-cyclopropyl-2-oxopropanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.41565 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.42293 240.4
[M+Na]+ 762.40487 245.4
[M-H]- 738.40837 244.8
[M+NH4]+ 757.44947 261.1
[M+K]+ 778.37881 237.0
[M+H-H2O]+ 722.41291 217.9
[M+HCOO]- 784.41385 241.1
[M+CH3COO]- 798.42950 289.8
[M+Na-2H]- 760.39032 273.0
[M]+ 739.41510 270.4
[M]- 739.41620 270.4
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.