CID 165366068

12-oxa-2,5,6,10-tetraazatetradecanoic acid, 3-(1,1-dimethylethyl)-8-hydroxy-13,13-dimethyl-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, phenylmethyl ester, (3s,8s,9s)-

Structural Information

Molecular Formula
C41H51N5O6
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=CC=CC=N2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C41H51N5O6/c1-40(2,3)36(44-38(49)51-28-31-17-11-8-12-18-31)37(48)45-46(26-30-20-22-32(23-21-30)33-19-13-14-24-42-33)27-35(47)34(25-29-15-9-7-10-16-29)43-39(50)52-41(4,5)6/h7-24,34-36,47H,25-28H2,1-6H3,(H,43,50)(H,44,49)(H,45,48)/t34-,35-,36+/m0/s1
InChIKey
XZRPRLBZEAGOET-QGBCWPEESA-N
Compound name
tert-butyl N-[(2S,3S)-4-[[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.3839 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.39118 263.7
[M+Na]+ 732.37312 255.8
[M-H]- 708.37662 271.5
[M+NH4]+ 727.41772 256.6
[M+K]+ 748.34706 256.7
[M+H-H2O]+ 692.38116 250.2
[M+HCOO]- 754.38210 275.3
[M+CH3COO]- 768.39775 288.2
[M+Na-2H]- 730.35857 262.7
[M]+ 709.38335 264.8
[M]- 709.38445 264.8
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.