CID 491552

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-, 1-(phenylmethyl) ester, (2s,9s,12s,15s)-

Structural Information

Molecular Formula
C47H59N5O10
SMILES
CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)CC(C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C47H59N5O10/c1-4-17-36(42(55)45(58)48-28-39(54)52-41(34-24-15-8-16-25-34)47(61)62-29-31-18-9-5-10-19-31)49-43(56)37(26-30(2)3)50-44(57)40(33-22-13-7-14-23-33)51-38(53)27-35(46(59)60)32-20-11-6-12-21-32/h5-6,8-12,15-16,18-21,24-25,30,33,35-37,40-41H,4,7,13-14,17,22-23,26-29H2,1-3H3,(H,48,58)(H,49,56)(H,50,57)(H,51,53)(H,52,54)(H,59,60)/t35?,36-,37-,40-,41-/m0/s1
InChIKey
JSPFQKKRSWFNJM-ZLHGRTHDSA-N
Compound name
4-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-phenylmethoxyethyl]amino]ethyl]amino]hexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxo-2-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

853.4262 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.43348 285.5
[M+Na]+ 876.41542 286.5
[M-H]- 852.41892 292.1
[M+NH4]+ 871.46002 289.2
[M+K]+ 892.38936 278.1
[M+H-H2O]+ 836.42346 260.3
[M+HCOO]- 898.42440 289.5
[M+CH3COO]- 912.44005 315.3
[M+Na-2H]- 874.40087 320.8
[M]+ 853.42565 329.9
[M]- 853.42675 329.9
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.