CID 489390

Chembl40710

Structural Information

Molecular Formula
C43H62N4O9
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(=O)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
InChI
InChI=1S/C43H62N4O9/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/h11-20,25-28,31-32,34-37H,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
TZEDOGNDLDVTMM-IISJEUGJSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,6R)-2,6-dibenzyl-7-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4,7-dioxoheptanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.45166 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.45894 252.4
[M+Na]+ 801.44088 272.3
[M-H]- 777.44438 271.6
[M+NH4]+ 796.48548 278.3
[M+K]+ 817.41482 270.5
[M+H-H2O]+ 761.44892 261.0
[M+HCOO]- 823.44986 228.7
[M+CH3COO]- 837.46551 306.8
[M+Na-2H]- 799.42633 248.2
[M]+ 778.45111 249.1
[M]- 778.45221 249.1
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.