CID 464507

Cbz-asn-[phe-chohch2)-pro]-ile-bnp-ome

Structural Information

Molecular Formula
C47H58N6O9
SMILES
CCC(C)C(C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)OC)NC(=O)C3CCCN3CC([C@H](CC4=CC=CC=C4)NC(=O)C(CC(=O)N)NC(=O)OCC5=CC=CC=C5)O
InChI
InChI=1S/C47H58N6O9/c1-4-30(2)42(45(58)50-38(46(59)61-3)26-33-21-22-34-18-11-12-19-35(34)24-33)52-44(57)39-20-13-23-53(39)28-40(54)36(25-31-14-7-5-8-15-31)49-43(56)37(27-41(48)55)51-47(60)62-29-32-16-9-6-10-17-32/h5-12,14-19,21-22,24,30,36-40,42,54H,4,13,20,23,25-29H2,1-3H3,(H2,48,55)(H,49,56)(H,50,58)(H,51,60)(H,52,57)/t30?,36-,37?,38?,39?,40?,42?/m0/s1
InChIKey
YTGBNPLWRGBBLZ-VCBIQTBOSA-N
Compound name
methyl 2-[[2-[[1-[(3S)-3-[[4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

850.4265 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.43378 281.8
[M+Na]+ 873.41572 284.9
[M-H]- 849.41922 287.1
[M+NH4]+ 868.46032 285.9
[M+K]+ 889.38966 279.4
[M+H-H2O]+ 833.42376 257.3
[M+HCOO]- 895.42470 286.2
[M+CH3COO]- 909.44035 315.1
[M+Na-2H]- 871.40117 310.9
[M]+ 850.42595 326.3
[M]- 850.42705 326.3
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.