CID 6448740

146478-74-2

Structural Information

Molecular Formula
C27H42ClNO8
SMILES
C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@](C[C@@](O2)(C)O)(CCl)O)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C
InChI
InChI=1S/C27H42ClNO8/c1-16(8-11-23-25(32)27(34,15-28)14-26(6,33)37-23)7-10-22-17(2)13-21(19(4)36-22)29-24(31)12-9-18(3)35-20(5)30/h7-9,11-12,17-19,21-23,25,32-34H,10,13-15H2,1-6H3,(H,29,31)/b11-8+,12-9-,16-7+/t17-,18-,19+,21+,22-,23+,25+,26-,27+/m0/s1
InChIKey
RONUKPQOBQKEHX-QHYZBLTGSA-N
Compound name
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

543.2599 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.26718 226.2
[M+Na]+ 566.24912 227.3
[M-H]- 542.25262 228.2
[M+NH4]+ 561.29372 231.6
[M+K]+ 582.22306 225.8
[M+H-H2O]+ 526.25716 222.9
[M+HCOO]- 588.25810 226.6
[M+CH3COO]- 602.27375 247.0
[M+Na-2H]- 564.23457 219.1
[M]+ 543.25935 227.9
[M]- 543.26045 227.9
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.