CID 49767970

Methyl (2s)-2-[[2-[[7-[[(3as,4r,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-naphthyl]oxy]acetyl]amino]-4-methylsulfanyl-butanoate

Structural Information

Molecular Formula
C30H39NO10S
SMILES
CC1(OCC(O1)[C@@H]2[C@H]3[C@@H]([C@H](O2)OC4=CC5=C(C=CC(=C5)OCC(=O)N[C@@H](CCSC)C(=O)OC)C=C4)OC(O3)(C)C)C
InChI
InChI=1S/C30H39NO10S/c1-29(2)36-15-22(39-29)24-25-26(41-30(3,4)40-25)28(38-24)37-20-10-8-17-7-9-19(13-18(17)14-20)35-16-23(32)31-21(11-12-42-6)27(33)34-5/h7-10,13-14,21-22,24-26,28H,11-12,15-16H2,1-6H3,(H,31,32)/t21-,22?,24+,25-,26-,28-/m0/s1
InChIKey
UBNBTXBUHNHEMP-GJWBFWGTSA-N
Compound name
methyl (2S)-2-[[2-[7-[[(3aS,4R,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]naphthalen-2-yl]oxyacetyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.2295 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.23678 238.5
[M+Na]+ 628.21872 241.4
[M-H]- 604.22222 251.9
[M+NH4]+ 623.26332 245.5
[M+K]+ 644.19266 246.9
[M+H-H2O]+ 588.22676 238.8
[M+HCOO]- 650.22770 244.6
[M+CH3COO]- 664.24335 260.2
[M+Na-2H]- 626.20417 235.6
[M]+ 605.22895 252.6
[M]- 605.23005 252.6
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.