CID 49767969

Methyl (2s)-3-[[(3as,4s,6r,6as)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-[[(2s)-4-methylsulfanyl-2-[[2-(2-naphthyloxy)acetyl]amino]butanoyl]amino]propanoate

Structural Information

Molecular Formula
C33H44N2O11S
SMILES
CC1(OCC(O1)[C@@H]2[C@H]3[C@@H]([C@H](O2)OC[C@@H](C(=O)OC)NC(=O)[C@H](CCSC)NC(=O)COC4=CC5=CC=CC=C5C=C4)OC(O3)(C)C)C
InChI
InChI=1S/C33H44N2O11S/c1-32(2)42-17-24(44-32)26-27-28(46-33(3,4)45-27)31(43-26)41-16-23(30(38)39-5)35-29(37)22(13-14-47-6)34-25(36)18-40-21-12-11-19-9-7-8-10-20(19)15-21/h7-12,15,22-24,26-28,31H,13-14,16-18H2,1-6H3,(H,34,36)(H,35,37)/t22-,23-,24?,26+,27-,28-,31-/m0/s1
InChIKey
LOTILRFVUCNMOP-VMDPRWKLSA-N
Compound name
methyl (2S)-3-[[(3aS,4S,6R,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-2-[[(2S)-4-methylsulfanyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.2666 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.27388 255.3
[M+Na]+ 699.25582 249.0
[M-H]- 675.25932 250.3
[M+NH4]+ 694.30042 258.2
[M+K]+ 715.22976 260.9
[M+H-H2O]+ 659.26386 255.2
[M+HCOO]- 721.26480 251.9
[M+CH3COO]- 735.28045 275.2
[M+Na-2H]- 697.24127 266.3
[M]+ 676.26605 269.1
[M]- 676.26715 269.1
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.