CID 460025

Integracide a

Structural Information

Molecular Formula
C32H50O8S
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)OS(=O)(=O)O)O)C)O)OC(=O)C)C
InChI
InChI=1S/C32H50O8S/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(40-41(36,37)38)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)39-20(5)33/h14,17,19,22,24-25,27-29,34-35H,3,10-13,15-16H2,1-2,4-9H3,(H,36,37,38)/t19-,22-,24-,25+,27-,28+,29+,31+,32-/m1/s1
InChIKey
BGABDSBXSCYPTK-PGHPLGCHSA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

35
Patents

594.32263 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.32991 231.7
[M+Na]+ 617.31185 232.8
[M-H]- 593.31535 229.6
[M+NH4]+ 612.35645 243.6
[M+K]+ 633.28579 231.2
[M+H-H2O]+ 577.31989 231.0
[M+HCOO]- 639.32083 225.8
[M+CH3COO]- 653.33648 257.7
[M+Na-2H]- 615.29730 229.0
[M]+ 594.32208 236.4
[M]- 594.32318 236.4
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