CID 6444226

(2e,4e,6e,8e,10e)-n'-[(2s)-1-[[(4'r,6s,11as)-4'-methyl-1'-[(2s)-2-[[(2s)-2-(methylamino)propanoyl]amino]propanoyl]-1,3,7-trioxospiro[5,6,9,10,11,11a-hexahydropyrrolo[1,2-e][1,5]oxazonine-2,2'-pyrrolidine]-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]-n-(2-hydroxy-5-oxocyclopenten-1-yl)dodeca-2,4,6,8,10-pentaenediamide

Structural Information

Molecular Formula
C47H57N7O11
SMILES
C[C@@H]1CC2(C(=O)[C@@H]3CCCN3C(=O)[C@H](COC2=O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)NC5=C(CCC5=O)O)N(C1)C(=O)[C@H](C)NC(=O)[C@H](C)NC
InChI
InChI=1S/C47H57N7O11/c1-29-26-47(54(27-29)44(62)31(3)49-42(60)30(2)48-4)41(59)35-19-16-24-53(35)45(63)34(28-65-46(47)64)51-43(61)33(25-32-17-12-11-13-18-32)50-38(57)20-14-9-7-5-6-8-10-15-21-39(58)52-40-36(55)22-23-37(40)56/h5-15,17-18,20-21,29-31,33-35,48,55H,16,19,22-28H2,1-4H3,(H,49,60)(H,50,57)(H,51,61)(H,52,58)/b6-5+,9-7+,10-8+,20-14+,21-15+/t29-,30+,31+,33+,34+,35+,47?/m1/s1
InChIKey
HQAHGJZJJVGLAM-AIZGLKLGSA-N
Compound name
(2E,4E,6E,8E,10E)-N'-[(2S)-1-[[(4'R,6S,11aS)-4'-methyl-1'-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-1,3,7-trioxospiro[5,6,9,10,11,11a-hexahydropyrrolo[1,2-e][1,5]oxazonine-2,2'-pyrrolidine]-6-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-(2-hydroxy-5-oxocyclopenten-1-yl)dodeca-2,4,6,8,10-pentaenediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

895.4116 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.41888 261.9
[M+Na]+ 918.40082 257.1
[M-H]- 894.40432 258.8
[M+NH4]+ 913.44542 258.7
[M+K]+ 934.37476 256.1
[M+H-H2O]+ 878.40886 250.2
[M+HCOO]- 940.40980 257.9
[M+CH3COO]- 954.42545 257.1
[M+Na-2H]- 916.38627 254.9
[M]+ 895.41105 258.1
[M]- 895.41215 258.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.