CID 76324768

Npd-b1

Structural Information

Molecular Formula
C25H29Cl3O5
SMILES
CC1([C@H](CCC(=C)[C@H]1C[C@]23C(=O)C4=C(C(=CC(=C4)O)O)C(=O)[C@]2(C[C@H](C(O3)(C)C)Cl)Cl)Cl)C
InChI
InChI=1S/C25H29Cl3O5/c1-12-6-7-17(26)22(2,3)15(12)10-25-20(31)14-8-13(29)9-16(30)19(14)21(32)24(25,28)11-18(27)23(4,5)33-25/h8-9,15,17-18,29-30H,1,6-7,10-11H2,2-5H3/t15-,17+,18-,24+,25+/m1/s1
InChIKey
XBOGIWAZQGMLND-RVRKADHMSA-N
Compound name
(3R,4aR,10aS)-3,4a-dichloro-10a-[[(1R,3S)-3-chloro-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8
Patents

514.10803 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.11531 200.8
[M+Na]+ 537.09725 211.9
[M-H]- 513.10075 205.7
[M+NH4]+ 532.14185 217.1
[M+K]+ 553.07119 206.3
[M+H-H2O]+ 497.10529 197.9
[M+HCOO]- 559.10623 194.7
[M+CH3COO]- 573.12188 239.3
[M+Na-2H]- 535.08270 200.9
[M]+ 514.10748 203.7
[M]- 514.10858 203.7
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

patents stripe