CID 16078247

4-[(18s,1r,17r,21r)-7-hydroxy-11,11,20,20-tetramethyl-14-(3-methylbut-2-enyl)-5,23-dioxo-3,12,16,19-tetraoxaheptacyclo[16.4.1.0<2,4>.0<4,17>.0<6,15>.0<8,13>.0<17,21>]tricosa-6(15),7,9,13-tetraen-18-yl](2z)-2-methylbut-2-enoic acidc

Structural Information

Molecular Formula
C33H36O9
SMILES
CC(=CCC1=C2C(=C(C3=C1O[C@]45C6C[C@H](C7C4(C3=O)O7)C(=O)[C@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C33H36O9/c1-15(2)8-9-18-23-17(11-12-29(4,5)39-23)22(34)21-24(18)40-33-20-14-19(27-32(33,41-27)26(21)36)25(35)31(33,42-30(20,6)7)13-10-16(3)28(37)38/h8,10-12,19-20,27,34H,9,13-14H2,1-7H3,(H,37,38)/b16-10-/t19-,20?,27?,31+,32?,33-/m0/s1
InChIKey
RTMLGMAUYDDZFR-ZULYIVRMSA-N
Compound name
(Z)-4-[(2S,18R,20S)-12-hydroxy-8,8,22,22-tetramethyl-5-(3-methylbut-2-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.23596 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.24324 213.9
[M+Na]+ 599.22518 220.6
[M-H]- 575.22868 217.7
[M+NH4]+ 594.26978 223.5
[M+K]+ 615.19912 222.7
[M+H-H2O]+ 559.23322 206.2
[M+HCOO]- 621.23416 203.8
[M+CH3COO]- 635.24981 218.5
[M+Na-2H]- 597.21063 217.4
[M]+ 576.23541 226.6
[M]- 576.23651 226.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.