CID 10557606

Stachybocin a

Structural Information

Molecular Formula
C52H70N2O10
SMILES
C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(CC[C@H](C1(C)C)O)C)C)O)(CC[C@H](C2(C)C)O)C
InChI
InChI=1S/C52H70N2O10/c1-27-12-14-38-47(3,4)40(57)16-18-49(38,7)51(27)23-31-36(55)21-29-33(42(31)63-51)25-53(44(29)59)20-10-9-11-35(46(61)62)54-26-34-30(45(54)60)22-37(56)32-24-52(64-43(32)34)28(2)13-15-39-48(5,6)41(58)17-19-50(39,52)8/h21-22,27-28,35,38-41,55-58H,9-20,23-26H2,1-8H3,(H,61,62)/t27-,28-,35+,38?,39?,40-,41-,49+,50+,51-,52-/m1/s1
InChIKey
OWEVPGFDPBONOA-JGNXWTFTSA-N
Compound name
(2S)-2,6-bis[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

44
Patents

882.50305 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.51033 283.0
[M+Na]+ 905.49227 282.4
[M+NH4]+ 900.53687 282.6
[M+K]+ 921.46621 288.2
[M-H]- 881.49577 278.0
[M+Na-2H]- 903.47772 285.3
[M]+ 882.50250 281.3
[M]- 882.50360 281.3
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