CID 171990365

(e,6r,9e)-14-bromo-9-(chloromethylidene)-n-[[(2s,3s,4r,6s)-2-hydroxy-4-methoxy-6-[[(2r)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-3-methyloxan-2-yl]methyl]-6-methyltetradec-4-en-13-ynamide

Structural Information

Molecular Formula
C31H45BrClNO7
SMILES
C[C@H]1[C@@H](C[C@@H](O[C@@]1(CNC(=O)CC/C=C/[C@H](C)CC/C(=C/Cl)/CCCC#CBr)O)C[C@@H]2CC(=CC(=O)O2)OC)OC
InChI
InChI=1S/C31H45BrClNO7/c1-22(13-14-24(20-33)11-6-5-9-15-32)10-7-8-12-29(35)34-21-31(37)23(2)28(39-4)18-27(41-31)17-26-16-25(38-3)19-30(36)40-26/h7,10,19-20,22-23,26-28,37H,5-6,8,11-14,16-18,21H2,1-4H3,(H,34,35)/b10-7+,24-20+/t22-,23-,26-,27-,28+,31+/m0/s1
InChIKey
MUWOPMUWBVOVID-LDPYZKPPSA-N
Compound name
(E,6R,9E)-14-bromo-9-(chloromethylidene)-N-[[(2S,3S,4R,6S)-2-hydroxy-4-methoxy-6-[[(2R)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]methyl]-3-methyloxan-2-yl]methyl]-6-methyltetradec-4-en-13-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.2068 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.21408 238.7
[M+Na]+ 680.19602 244.5
[M-H]- 656.19952 241.4
[M+NH4]+ 675.24062 242.1
[M+K]+ 696.16996 230.7
[M+H-H2O]+ 640.20406 231.1
[M+HCOO]- 702.20500 239.7
[M+CH3COO]- 716.22065 260.9
[M+Na-2H]- 678.18147 232.1
[M]+ 657.20625 254.8
[M]- 657.20735 254.8
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.