CID 3013656

Chembl222971

Structural Information

Molecular Formula
C45H70N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=C2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C45H70N6O11/c1-11-28(8)39(44(58)51-40(29(9)52)41(46)55)49-36(54)15-13-21-62-33-19-17-30-16-18-32(23-31(30)24-33)61-20-12-14-35(53)48-37(26(4)5)43(57)47-34(22-25(2)3)42(56)50-38(27(6)7)45(59)60-10/h16-19,23-29,34,37-40,52H,11-15,20-22H2,1-10H3,(H2,46,55)(H,47,57)(H,48,53)(H,49,54)(H,50,56)(H,51,58)/t28-,29+,34-,37-,38-,39-,40-/m0/s1
InChIKey
HCWUZEWHLXRLRK-BUDICBDCSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[4-[7-[4-[[(2S,3S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

870.51025 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.51753 291.7
[M+Na]+ 893.49947 290.1
[M-H]- 869.50297 299.1
[M+NH4]+ 888.54407 295.0
[M+K]+ 909.47341 282.2
[M+H-H2O]+ 853.50751 269.8
[M+HCOO]- 915.50845 295.1
[M+CH3COO]- 929.52410 327.8
[M+Na-2H]- 891.48492 331.2
[M]+ 870.50970 335.7
[M]- 870.51080 335.7
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.