CID 129901444

(1r,2r,6s,7s,8r,10s,11s,12r,16r,18r)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.2.01,11.02,6.08,10.012,16]icos-3-en-5-one

Structural Information

Molecular Formula
C28H32O8
SMILES
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OCC(O3)(O2)C7=CC=CC=C7)C(=C)C
InChI
InChI=1S/C28H32O8/c1-14(2)24-11-16(4)28-18-10-15(3)20(30)27(18,32)23(31)25(12-29)22(34-25)19(28)21(24)35-26(36-24,13-33-28)17-8-6-5-7-9-17/h5-10,16,18-19,21-23,29,31-32H,1,11-13H2,2-4H3/t16-,18-,19-,21-,22+,23-,24-,25+,26?,27-,28+/m1/s1
InChIKey
NVVWENRXTBIJAB-MRNHIRNESA-N
Compound name
(1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.2.01,11.02,6.08,10.012,16]icos-3-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.20972 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21700 193.4
[M+Na]+ 519.19894 203.5
[M-H]- 495.20244 202.8
[M+NH4]+ 514.24354 204.5
[M+K]+ 535.17288 199.7
[M+H-H2O]+ 479.20698 191.8
[M+HCOO]- 541.20792 192.7
[M+CH3COO]- 555.22357 200.2
[M+Na-2H]- 517.18439 196.6
[M]+ 496.20917 197.2
[M]- 496.21027 197.2
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.