CID 5273293

Methyl (2s)-2-[[(2s)-5-amino-2-[[(2s)-2-[[(2s)-2-[[(2s,4s)-4-hydroxy-1-[2-methyl-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoate

Structural Information

Molecular Formula
C50H91N7O10
SMILES
CCCCCCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)OC)O
InChI
InChI=1S/C50H91N7O10/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(60)56-50(8,9)49(66)57-32-36(58)31-40(57)46(63)53-38(29-33(2)3)45(62)55-43(35(6)7)47(64)52-37(27-28-41(51)59)44(61)54-39(30-34(4)5)48(65)67-10/h33-40,43,58H,11-32H2,1-10H3,(H2,51,59)(H,52,64)(H,53,63)(H,54,61)(H,55,62)(H,56,60)/t36-,37-,38-,39-,40-,43-/m0/s1
InChIKey
AVZSVRKWDPCLCU-CNKJTFKXSA-N
Compound name
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-methyl-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

949.68274 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.69002 299.9
[M+Na]+ 972.67196 297.6
[M-H]- 948.67546 304.6
[M+NH4]+ 967.71656 301.7
[M+K]+ 988.64590 291.4
[M+H-H2O]+ 932.68000 277.7
[M+HCOO]- 994.68094 301.6
[M+CH3COO]- 1008.6966 338.2
[M+Na-2H]- 970.65741 334.4
[M]+ 949.68219 333.6
[M]- 949.68329 333.6
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.