CID 464510

Cbz-asn-[phe-chohch2)-pro]-ile-phe-nhme

Structural Information

Molecular Formula
C43H57N7O8
SMILES
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC)NC(=O)C2CCCN2CC([C@H](CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C43H57N7O8/c1-4-28(2)38(42(56)47-33(39(53)45-3)24-30-17-10-6-11-18-30)49-41(55)35-21-14-22-50(35)26-36(51)32(23-29-15-8-5-9-16-29)46-40(54)34(25-37(44)52)48-43(57)58-27-31-19-12-7-13-20-31/h5-13,15-20,28,32-36,38,51H,4,14,21-27H2,1-3H3,(H2,44,52)(H,45,53)(H,46,54)(H,47,56)(H,48,57)(H,49,55)/t28?,32-,33?,34?,35?,36?,38?/m0/s1
InChIKey
HQSYJTSMBLPORS-IPNHYAMWSA-N
Compound name
benzyl N-[4-amino-1-[[(2S)-3-hydroxy-4-[2-[[3-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

799.4269 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.43418 277.5
[M+Na]+ 822.41612 279.7
[M-H]- 798.41962 282.1
[M+NH4]+ 817.46072 281.3
[M+K]+ 838.39006 275.7
[M+H-H2O]+ 782.42416 252.8
[M+HCOO]- 844.42510 281.5
[M+CH3COO]- 858.44075 308.6
[M+Na-2H]- 820.40157 308.3
[M]+ 799.42635 321.1
[M]- 799.42745 321.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.