CID 134816403

Asperphenalenone b

Structural Information

Molecular Formula
C35H44O10
SMILES
CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)[C@@](C2=O)(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\CC[C@H](C(C)(C)O)O)/C(=O)O)O)O)C)O)O
InChI
InChI=1S/C35H44O10/c1-18(11-8-12-22(33(42)43)13-14-24(37)34(5,6)44)9-7-10-19(2)15-16-35(45)31(40)26-23(36)17-20(3)25-27(26)28(32(35)41)30(39)21(4)29(25)38/h9,12,15,17,24,36-39,44-45H,7-8,10-11,13-14,16H2,1-6H3,(H,42,43)/b18-9+,19-15+,22-12+/t24-,35+/m1/s1
InChIKey
UYNRJJLNBXUXOO-OMEUIHBWSA-N
Compound name
(2E,6E,10E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6,10-dimethyl-12-[(2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxophenalen-2-yl]dodeca-2,6,10-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.29346 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.30074 247.4
[M+Na]+ 647.28268 247.7
[M-H]- 623.28618 240.7
[M+NH4]+ 642.32728 248.6
[M+K]+ 663.25662 245.3
[M+H-H2O]+ 607.29072 243.0
[M+HCOO]- 669.29166 244.6
[M+CH3COO]- 683.30731 263.4
[M+Na-2H]- 645.26813 238.5
[M]+ 624.29291 250.8
[M]- 624.29401 250.8
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.