CID 491564

Glycine, n-[(2s,12s,15s)-15-cyclohexyl-12-(2-methylpropyl)-1,4,7,8,11,14,17-heptaoxo-2-(4-phenoxyphenyl)-9-propyl-3,6,10,13,16-pentaazaoctadec-1-yl]-, methyl ester

Structural Information

Molecular Formula
C41H56N6O10
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)NCC(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)C
InChI
InChI=1S/C41H56N6O10/c1-6-13-31(45-38(52)32(22-25(2)3)46-40(54)36(44-26(4)48)27-14-9-7-10-15-27)37(51)41(55)42-23-33(49)47-35(39(53)43-24-34(50)56-5)28-18-20-30(21-19-28)57-29-16-11-8-12-17-29/h8,11-12,16-21,25,27,31-32,35-36H,6-7,9-10,13-15,22-24H2,1-5H3,(H,42,55)(H,43,53)(H,44,48)(H,45,52)(H,46,54)(H,47,49)/t31?,32-,35-,36-/m0/s1
InChIKey
NSLVLARCKPXATC-KPMNLTOXSA-N
Compound name
methyl 2-[[(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-(4-phenoxyphenyl)acetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.40576 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.41304 278.1
[M+Na]+ 815.39498 277.6
[M-H]- 791.39848 282.9
[M+NH4]+ 810.43958 280.9
[M+K]+ 831.36892 270.8
[M+H-H2O]+ 775.40302 254.7
[M+HCOO]- 837.40396 281.4
[M+CH3COO]- 851.41961 310.9
[M+Na-2H]- 813.38043 314.4
[M]+ 792.40521 318.0
[M]- 792.40631 318.0
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.