CID 15954052

Qua-asn-phe-psi [ch(oh)ch2n]pro-ile-phe-ome

Structural Information

Molecular Formula
C46H56N6O8
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@@H]2CCCN2C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C46H56N6O8/c1-4-29(2)41(45(58)50-37(46(59)60-3)25-31-16-9-6-10-17-31)51-44(57)38-20-13-23-52(38)28-39(53)35(24-30-14-7-5-8-15-30)48-43(56)36(27-40(47)54)49-42(55)34-22-21-32-18-11-12-19-33(32)26-34/h5-12,14-19,21-22,26,29,35-39,41,53H,4,13,20,23-25,27-28H2,1-3H3,(H2,47,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t29-,35-,36-,37-,38-,39-,41?/m0/s1
InChIKey
PTGRSRVVZGZJRJ-FANUOJGMSA-N
Compound name
methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.41595 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.42323 277.2
[M+Na]+ 843.40517 280.8
[M-H]- 819.40867 282.6
[M+NH4]+ 838.44977 281.7
[M+K]+ 859.37911 275.4
[M+H-H2O]+ 803.41321 252.9
[M+HCOO]- 865.41415 282.0
[M+CH3COO]- 879.42980 311.2
[M+Na-2H]- 841.39062 306.6
[M]+ 820.41540 323.2
[M]- 820.41650 323.2
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.