CID 491639

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]-, methyl ester, (a1s)-

Structural Information

Molecular Formula
C37H53N5O9
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
InChI
InChI=1S/C37H53N5O9/c1-22(2)21-51-37(49)42-30(25-10-6-4-7-11-25)34(46)40-28(19-24-16-17-24)33(45)39-27(18-23-14-15-23)32(44)35(47)38-20-29(43)41-31(36(48)50-3)26-12-8-5-9-13-26/h5,8-9,12-13,22-25,27-28,30-31H,4,6-7,10-11,14-21H2,1-3H3,(H,38,47)(H,39,45)(H,40,46)(H,41,43)(H,42,49)/t27?,28?,30?,31-/m0/s1
InChIKey
NDXSWLQIDFPMPT-AMCRLTIXSA-N
Compound name
methyl (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

711.38434 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.39162 224.5
[M+Na]+ 734.37356 215.4
[M-H]- 710.37706 258.3
[M+NH4]+ 729.41816 261.1
[M+K]+ 750.34750 216.1
[M+H-H2O]+ 694.38160 220.4
[M+HCOO]- 756.38254 242.0
[M+CH3COO]- 770.39819 285.9
[M+Na-2H]- 732.35901 271.7
[M]+ 711.38379 269.3
[M]- 711.38489 269.3
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.