CID 470107

Chembl330971

Structural Information

Molecular Formula
C34H48N2O10
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)OCC1=CC=CC=C1)O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C34H48N2O10/c1-21(2)17-25(33(41)43-5)35-31(39)29(45-19-23-13-9-7-10-14-23)27(37)28(38)30(46-20-24-15-11-8-12-16-24)32(40)36-26(18-22(3)4)34(42)44-6/h7-16,21-22,25-30,37-38H,17-20H2,1-6H3,(H,35,39)(H,36,40)/t25-,26-,27+,28+,29+,30+/m0/s1
InChIKey
DIHUAMITDDPDRB-RWJWSVIKSA-N
Compound name
methyl (2S)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.3309 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.33818 232.1
[M+Na]+ 667.32012 245.7
[M-H]- 643.32362 242.1
[M+NH4]+ 662.36472 248.5
[M+K]+ 683.29406 240.3
[M+H-H2O]+ 627.32816 238.6
[M+HCOO]- 689.32910 221.1
[M+CH3COO]- 703.34475 271.4
[M+Na-2H]- 665.30557 224.7
[M]+ 644.33035 229.0
[M]- 644.33145 229.0
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.