CID 464496

Boc-m-bipa-asn-[phe-chohch2)-pro]-ile-val-ome

Structural Information

Molecular Formula
C51H71N7O10
SMILES
CCC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C1CCCN1CC([C@H](CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CC(=CC=C3)C4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C51H71N7O10/c1-9-32(4)44(48(64)56-43(31(2)3)49(65)67-8)57-47(63)40-24-17-25-58(40)30-41(59)37(27-33-18-12-10-13-19-33)53-46(62)39(29-42(52)60)54-45(61)38(55-50(66)68-51(5,6)7)28-34-20-16-23-36(26-34)35-21-14-11-15-22-35/h10-16,18-23,26,31-32,37-41,43-44,59H,9,17,24-25,27-30H2,1-8H3,(H2,52,60)(H,53,62)(H,54,61)(H,55,66)(H,56,64)(H,57,63)/t32?,37-,38?,39?,40?,41?,43?,44?/m0/s1
InChIKey
PEHYUOZNWCECQW-LZOOWQOKSA-N
Compound name
methyl 2-[[2-[[1-[(3S)-3-[[4-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

941.52625 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.53353 297.9
[M+Na]+ 964.51547 299.4
[M-H]- 940.51897 305.7
[M+NH4]+ 959.56007 302.0
[M+K]+ 980.48941 292.6
[M+H-H2O]+ 924.52351 272.0
[M+HCOO]- 986.52445 301.8
[M+CH3COO]- 1000.5401 303.8
[M+Na-2H]- 962.50092 332.0
[M]+ 941.52570 344.2
[M]- 941.52680 344.2
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.