CID 155924232

Trigonolactone b

Structural Information

Molecular Formula
C38H52O11
SMILES
C[C@H]1CCCCCC[C@@H](C(=O)O[C@H]2C(=C)C=C3[C@@]2([C@@H]([C@@]4([C@@H](O4)C5[C@]36[C@@H]([C@@H]([C@](C5)([C@](C1)(C)O)O)OC(O6)(C7=CC=CC=C7)O)C)CO)O)O)C
InChI
InChI=1S/C38H52O11/c1-21-13-9-6-7-10-14-22(2)31(40)46-28-23(3)17-27-36(28,44)32(41)34(20-39)30(47-34)26-19-35(43,33(5,42)18-21)29-24(4)37(26,27)49-38(45,48-29)25-15-11-8-12-16-25/h8,11-12,15-17,21-22,24,26,28-30,32,39,41-45H,3,6-7,9-10,13-14,18-20H2,1-2,4-5H3/t21-,22-,24+,26?,28-,29-,30-,32+,33+,34-,35+,36+,37+,38?/m0/s1
InChIKey
RWILRXRNOQBEAE-INNWRZAMSA-N
Compound name
(2S,4R,5S,6S,10S,13S,20S,22R,23R,24S,28R,30R)-5,6,22,23,26-pentahydroxy-4-(hydroxymethyl)-13,20,22,30-tetramethyl-9-methylidene-26-phenyl-3,11,25,27-tetraoxahexacyclo[21.5.1.124,28.02,4.06,10.07,28]triacont-7-en-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.35095 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.35823 241.4
[M+Na]+ 707.34017 241.3
[M-H]- 683.34367 235.3
[M+NH4]+ 702.38477 239.1
[M+K]+ 723.31411 222.6
[M+H-H2O]+ 667.34821 223.3
[M+HCOO]- 729.34915 241.0
[M+CH3COO]- 743.36480 244.6
[M+Na-2H]- 705.32562 254.7
[M]+ 684.35040 242.4
[M]- 684.35150 242.4
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.