CID 10258363

Thapsigargicin

Structural Information

Molecular Formula
C32H46O12
SMILES
CCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O
InChI
InChI=1S/C32H46O12/c1-9-12-13-15-22(35)41-26-24-23(18(5)25(26)42-28(36)17(4)11-3)27-32(39,31(8,38)29(37)43-27)20(40-21(34)14-10-2)16-30(24,7)44-19(6)33/h11,20,24-27,38-39H,9-10,12-16H2,1-8H3/b17-11-/t20-,24+,25-,26-,27-,30-,31+,32+/m0/s1
InChIKey
LXWLOFYIORKNSA-FFOGNQQCSA-N
Compound name
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

84
Patents

622.29895 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.30623 232.1
[M+Na]+ 645.28817 233.8
[M-H]- 621.29167 235.1
[M+NH4]+ 640.33277 242.1
[M+K]+ 661.26211 237.9
[M+H-H2O]+ 605.29621 232.3
[M+HCOO]- 667.29715 237.7
[M+CH3COO]- 681.31280 259.6
[M+Na-2H]- 643.27362 226.3
[M]+ 622.29840 240.7
[M]- 622.29950 240.7
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