CID 131751206

Castacrenin e

Structural Information

Molecular Formula
C47H28O29
SMILES
C1C2C(C3C4C5C6=C(C(=C(C=C6C(=O)O)O)O)OC57C(C(=C(C7=O)O)C8=C(C(=C(C(=C8C(=O)O3)C9=C(C(=C(C=C9C(=O)O2)O)O)O)O)O)O)C(=O)O4)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C47H28O29/c48-10-2-7-15(29(56)25(10)52)16-8(3-11(49)26(53)30(16)57)44(68)73-36-14(5-71-42(7)66)72-43(67)9-4-12(50)27(54)31(58)17(9)19-21-20(33(60)35(62)32(19)59)22-24-46(70)74-38(39(36)75-45(21)69)23-18-6(41(64)65)1-13(51)28(55)37(18)76-47(23,24)40(63)34(22)61/h1-4,14,23-24,36,38-39,48-62H,5H2,(H,64,65)
InChIKey
IPFQZCIOMMYBJU-UHFFFAOYSA-N
Compound name
7,8,9,12,13,14,25,26,27,30,31,32,35,40,41-pentadecahydroxy-4,17,22,36,48,51-hexaoxo-3,18,21,38,47,50-hexaoxaundecacyclo[27.17.3.334,46.02,20.05,10.011,16.023,28.033,49.037,45.039,44.037,52]dopentaconta-5,7,9,11,13,15,23,25,27,29(49),30,32,34,39(44),40,42-hexadecaene-43-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1056.0717 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.0790 294.7
[M+Na]+ 1079.0609 306.7
[M-H]- 1055.0644 297.0
[M+NH4]+ 1074.1055 299.3
[M+K]+ 1095.0349 292.1
[M+H-H2O]+ 1039.0690 290.7
[M+HCOO]- 1101.0699 299.6
[M+CH3COO]- 1115.0856 301.4
[M+Na-2H]- 1077.0464 307.5
[M]+ 1056.0712 310.7
[M]- 1056.0722 310.7
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.