CID 511534

2,2-dimethylpropyl bromo-(2,2-dimethylpropoxycarbonyloxy)-(2-hydroxyethylsulfanyl)-(hydroxymethyl)-oxo-[?]carboxylate

Structural Information

Molecular Formula
C30H42BrNO9S
SMILES
CC(C)(C)COC(=O)N1CC2=CC(=C(C3=C2C4(C[C@H]1CO)[C@H](O3)CC(=O)C[C@H]4SCCO)Br)OC(=O)OCC(C)(C)C
InChI
InChI=1S/C30H42BrNO9S/c1-28(2,3)15-38-26(36)32-13-17-9-20(40-27(37)39-16-29(4,5)6)24(31)25-23(17)30(12-18(32)14-34)21(41-25)10-19(35)11-22(30)42-8-7-33/h9,18,21-22,33-34H,7-8,10-16H2,1-6H3/t18-,21+,22+,30?/m0/s1
InChIKey
HWSJXKHHXSDPMQ-DDVVWACZSA-N
Compound name
2,2-dimethylpropyl (3S,12R,16R)-9-bromo-8-(2,2-dimethylpropoxycarbonyloxy)-16-(2-hydroxyethylsulfanyl)-3-(hydroxymethyl)-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.1764 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.18368 243.0
[M+Na]+ 694.16562 245.1
[M-H]- 670.16912 246.7
[M+NH4]+ 689.21022 249.8
[M+K]+ 710.13956 242.2
[M+H-H2O]+ 654.17366 244.3
[M+HCOO]- 716.17460 239.6
[M+CH3COO]- 730.19025 257.0
[M+Na-2H]- 692.15107 243.0
[M]+ 671.17585 266.0
[M]- 671.17695 266.0
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.