CID 46883075

Verrucarin b

Structural Information

Molecular Formula
C27H32O9
SMILES
CC1=C[C@@H]2[C@@]3(CC1)COC(=O)[C@@H]4[C@](O4)(CCOC(=O)/C=C/C=C\C(=O)O[C@H]5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)C
InChI
InChI=1S/C27H32O9/c1-16-8-9-26-14-32-23(30)22-24(2,36-22)10-11-31-20(28)6-4-5-7-21(29)35-17-13-19(34-18(26)12-16)27(15-33-27)25(17,26)3/h4-7,12,17-19,22H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,22-,24-,25-,26-,27+/m1/s1
InChIKey
WUZWNHCQLPXCLS-HBGYRMRFSA-N
Compound name
(1R,3R,8R,12S,14R,19E,21Z,25R,26S,27S)-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,18,23-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

248
Patents

500.20462 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.21190 189.6
[M+Na]+ 523.19384 195.5
[M-H]- 499.19734 198.8
[M+NH4]+ 518.23844 189.3
[M+K]+ 539.16778 207.9
[M+H-H2O]+ 483.20188 190.8
[M+HCOO]- 545.20282 185.8
[M+CH3COO]- 559.21847 195.5
[M+Na-2H]- 521.17929 193.1
[M]+ 500.20407 197.6
[M]- 500.20517 197.6
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