CID 6437064

80188-99-4

Structural Information

Molecular Formula
C42H56O8
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C5=C(CCCC5(C)C)C
InChI
InChI=1S/C42H56O8/c1-24(16-17-31-26(3)15-12-18-38(31,7)8)13-11-14-25(2)19-34(45)49-37-28(5)41(48)32(35-39(9,10)42(35,37)50-29(6)44)21-30(23-43)22-40(47)33(41)20-27(4)36(40)46/h11,13-14,16-17,19-21,28,32-33,35,37,43,47-48H,12,15,18,22-23H2,1-10H3/b14-11+,17-16+,24-13+,25-19+/t28-,32+,33-,35-,37-,40-,41-,42-/m1/s1
InChIKey
GTNCUWBKHZZECN-IXTPSRJDSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

80
References

6
Patents

688.3975 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.40478 244.8
[M+Na]+ 711.38672 248.5
[M-H]- 687.39022 248.4
[M+NH4]+ 706.43132 251.7
[M+K]+ 727.36066 247.1
[M+H-H2O]+ 671.39476 245.4
[M+HCOO]- 733.39570 242.6
[M+CH3COO]- 747.41135 271.7
[M+Na-2H]- 709.37217 238.3
[M]+ 688.39695 249.4
[M]- 688.39805 249.4
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