CID 9939559

Reveromycin a

Structural Information

Molecular Formula
C36H52O11
SMILES
CCCC[C@]1(CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)O[C@H]1/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O
InChI
InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1
InChIKey
ZESGNAJSBDILTB-OXVOKJAASA-N
Compound name
(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

206
Patents

660.35095 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.35823 237.0
[M+Na]+ 683.34017 248.0
[M-H]- 659.34367 245.6
[M+NH4]+ 678.38477 250.2
[M+K]+ 699.31411 245.3
[M+H-H2O]+ 643.34821 244.4
[M+HCOO]- 705.34915 246.3
[M+CH3COO]- 719.36480 265.4
[M+Na-2H]- 681.32562 227.4
[M]+ 660.35040 236.2
[M]- 660.35150 236.2
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