CID 484653

Chembl368495

Structural Information

Molecular Formula
C48H80N6O12
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCOC1=CC(=CC=C1)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/C48H80N6O12/c1-27(2)24-35(43(57)53-41(31(9)10)47(61)63-13)49-45(59)39(29(5)6)51-37(55)20-16-22-65-33-18-15-19-34(26-33)66-23-17-21-38(56)52-40(30(7)8)46(60)50-36(25-28(3)4)44(58)54-42(32(11)12)48(62)64-14/h15,18-19,26-32,35-36,39-42H,16-17,20-25H2,1-14H3,(H,49,59)(H,50,60)(H,51,55)(H,52,56)(H,53,57)(H,54,58)/t35-,36-,39-,40-,41-,42-/m0/s1
InChIKey
OSXKOWBFTROMRF-AKTFRGFQSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[4-[3-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]phenoxy]butanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

932.58344 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.59072 302.7
[M+Na]+ 955.57266 299.6
[M-H]- 931.57616 312.0
[M+NH4]+ 950.61726 305.8
[M+K]+ 971.54660 289.5
[M+H-H2O]+ 915.58070 280.3
[M+HCOO]- 977.58164 305.6
[M+CH3COO]- 991.59729 335.9
[M+Na-2H]- 953.55811 343.9
[M]+ 932.58289 347.0
[M]- 932.58399 347.0
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.