CID 491555

3,6,10,13,16-pentaazaheneicosane-1,21-dioic acid, 15-cyclohexyl-12-(2-methylpropyl)-4,7,8,11,14,17-hexaoxo-2,20-diphenyl-9-propyl-, (2s,9s,12s,15s)-

Structural Information

Molecular Formula
C41H55N5O10
SMILES
CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)CCC(C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C41H55N5O10/c1-4-14-30(36(49)39(52)42-24-33(48)46-35(41(55)56)28-19-12-7-13-20-28)43-37(50)31(23-25(2)3)44-38(51)34(27-17-10-6-11-18-27)45-32(47)22-21-29(40(53)54)26-15-8-5-9-16-26/h5,7-9,12-13,15-16,19-20,25,27,29-31,34-35H,4,6,10-11,14,17-18,21-24H2,1-3H3,(H,42,52)(H,43,50)(H,44,51)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t29?,30-,31-,34-,35-/m0/s1
InChIKey
BZHKYYMHFLBIFX-GSXROXBXSA-N
Compound name
5-[[(1S)-2-[[(2S)-1-[[(3S)-1-[[2-[[(S)-carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-5-oxo-2-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.3949 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.40218 271.1
[M+Na]+ 800.38412 270.6
[M-H]- 776.38762 276.5
[M+NH4]+ 795.42872 274.1
[M+K]+ 816.35806 263.8
[M+H-H2O]+ 760.39216 247.2
[M+HCOO]- 822.39310 274.7
[M+CH3COO]- 836.40875 303.1
[M+Na-2H]- 798.36957 306.6
[M]+ 777.39435 311.5
[M]- 777.39545 311.5
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.