CID 6478031

12-o-(10-undecenoyl)isophorbol 13,20-diacetate

Structural Information

Molecular Formula
C35H50O9
SMILES
CCCCCCCC/C=C/C(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)COC(=O)C)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C
InChI
InChI=1S/C35H50O9/c1-8-9-10-11-12-13-14-15-16-28(38)43-31-22(3)34(41)26(29-32(6,7)35(29,31)44-24(5)37)18-25(20-42-23(4)36)19-33(40)27(34)17-21(2)30(33)39/h15-18,22,26-27,29,31,40-41H,8-14,19-20H2,1-7H3/b16-15+/t22-,26+,27-,29-,31-,33+,34-,35-/m1/s1
InChIKey
WZCSXOMCOKNIAJ-BHUQPRFWSA-N
Compound name
[(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-undec-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

614.34546 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.35274 234.0
[M+Na]+ 637.33468 238.4
[M-H]- 613.33818 236.8
[M+NH4]+ 632.37928 242.5
[M+K]+ 653.30862 237.7
[M+H-H2O]+ 597.34272 233.8
[M+HCOO]- 659.34366 237.6
[M+CH3COO]- 673.35931 259.6
[M+Na-2H]- 635.32013 230.7
[M]+ 614.34491 244.4
[M]- 614.34601 244.4
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

No patent data available for this compound.