CID 491553

3,6,10,13,16-pentaazaeicosane-1,20-dioic acid, 15-cyclohexyl-12-(2-methylpropyl)-4,7,8,11,14,17-hexaoxo-2,19-diphenyl-9-propyl-, (2s,9s,12s,15s)-

Structural Information

Molecular Formula
C40H53N5O10
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)CC(C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C40H53N5O10/c1-4-14-29(35(48)38(51)41-23-32(47)45-34(40(54)55)27-19-12-7-13-20-27)42-36(49)30(21-24(2)3)43-37(50)33(26-17-10-6-11-18-26)44-31(46)22-28(39(52)53)25-15-8-5-9-16-25/h5,7-9,12-13,15-16,19-20,24,26,28-30,33-34H,4,6,10-11,14,17-18,21-23H2,1-3H3,(H,41,51)(H,42,49)(H,43,50)(H,44,46)(H,45,47)(H,52,53)(H,54,55)/t28?,29-,30-,33-,34-/m0/s1
InChIKey
BQLOETTWFITUQY-FEHLWSADSA-N
Compound name
4-[[(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]-4-oxo-2-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.3793 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.38658 268.4
[M+Na]+ 786.36852 267.9
[M-H]- 762.37202 273.8
[M+NH4]+ 781.41312 271.4
[M+K]+ 802.34246 261.2
[M+H-H2O]+ 746.37656 244.6
[M+HCOO]- 808.37750 272.1
[M+CH3COO]- 822.39315 300.6
[M+Na-2H]- 784.35397 303.8
[M]+ 763.37875 308.8
[M]- 763.37985 308.8
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.