CID 464494

Boc-2-nal-asn-[phe-chohch2)-pro]-ile-val-ome

Structural Information

Molecular Formula
C49H69N7O10
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=CC4=CC=CC=C4C=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C49H69N7O10/c1-9-30(4)42(46(62)54-41(29(2)3)47(63)65-8)55-45(61)38-20-15-23-56(38)28-39(57)35(25-31-16-11-10-12-17-31)51-44(60)37(27-40(50)58)52-43(59)36(53-48(64)66-49(5,6)7)26-32-21-22-33-18-13-14-19-34(33)24-32/h10-14,16-19,21-22,24,29-30,35-39,41-42,57H,9,15,20,23,25-28H2,1-8H3,(H2,50,58)(H,51,60)(H,52,59)(H,53,64)(H,54,62)(H,55,61)/t30?,35-,36?,37?,38?,39?,41?,42?/m0/s1
InChIKey
DENZMIJKOPPLPN-XKNKLQENSA-N
Compound name
methyl 2-[[2-[[1-[(3S)-3-[[4-amino-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]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

915.5106 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.51788 291.9
[M+Na]+ 938.49982 292.6
[M-H]- 914.50332 298.8
[M+NH4]+ 933.54442 295.7
[M+K]+ 954.47376 286.9
[M+H-H2O]+ 898.50786 267.1
[M+HCOO]- 960.50880 295.6
[M+CH3COO]- 974.52445 297.8
[M+Na-2H]- 936.48527 325.4
[M]+ 915.51005 336.7
[M]- 915.51115 336.7
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.