CID 455659

Chembl281439

Structural Information

Molecular Formula
C43H64N4O9
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)CC(C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O
InChI
InChI=1S/C43H64N4O9/c1-25(2)34(40(51)46-36(27(5)6)42(53)55-9)44-38(49)31(21-29-17-13-11-14-18-29)23-33(48)24-32(22-30-19-15-12-16-20-30)39(50)45-35(26(3)4)41(52)47-37(28(7)8)43(54)56-10/h11-20,25-28,31-37,48H,21-24H2,1-10H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t31-,32-,34+,35+,36+,37+/m1/s1
InChIKey
FYCWNHMOEDOUAC-IISJEUGJSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,6R)-2,6-dibenzyl-4-hydroxy-7-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.46735 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.47463 252.1
[M+Na]+ 803.45657 270.4
[M-H]- 779.46007 270.0
[M+NH4]+ 798.50117 275.4
[M+K]+ 819.43051 269.1
[M+H-H2O]+ 763.46461 259.4
[M+HCOO]- 825.46555 226.0
[M+CH3COO]- 839.48120 305.8
[M+Na-2H]- 801.44202 311.2
[M]+ 780.46680 247.6
[M]- 780.46790 247.6
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.