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]+ 764.386576 268.4
[M+Na]+ 786.368518 267.9
[M-H]- 762.372024 273.8
[M+NH4]+ 781.413123 271.4
[M+K]+ 802.342458 261.2
[M+H-H2O]+ 746.376560 244.6
[M+HCOO]- 808.377501 272.1
[M+CH3COO]- 822.393151 300.6
[M+Na-2H]- 784.353966 303.8
[M]+ 763.37875142 308.8
[M]- 763.37984858 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.