CID 367296

Nsc636855

Structural Information

Molecular Formula
C50H62O18
SMILES
CC1C(CCC(O1)OC23C(=O)CC(CC2(C=CC4C3=C5C6=C(C4O)C(=O)C(=CC6=C(O5)C7=CC=C(C=C7)O)C8CC(C(C(O8)C)O)OC9CCC(C(O9)C)OC1CC(C(C(O1)C)O)O)O)(C)O)O
InChI
InChI=1S/C50H62O18/c1-21-30(52)10-12-37(62-21)68-50-35(54)19-48(5,59)20-49(50,60)15-14-27-41(50)47-39-29(46(67-47)25-6-8-26(51)9-7-25)16-28(45(58)40(39)44(27)57)33-18-34(43(56)24(4)61-33)66-36-13-11-32(22(2)63-36)65-38-17-31(53)42(55)23(3)64-38/h6-9,14-16,21-24,27,30-34,36-38,42-44,51-53,55-57,59-60H,10-13,17-20H2,1-5H3
InChIKey
GCINHSCZXSWSCL-UHFFFAOYSA-N
Compound name
15-[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-6,8,12-trihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxy-18-(4-hydroxyphenyl)-6-methyl-19-oxapentacyclo[11.6.1.02,11.03,8.017,20]icosa-1,9,13(20),15,17-pentaene-4,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

950.3936 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.40088 297.8
[M+Na]+ 973.38282 302.0
[M-H]- 949.38632 295.8
[M+NH4]+ 968.42742 300.2
[M+K]+ 989.35676 299.4
[M+H-H2O]+ 933.39086 295.6
[M+HCOO]- 995.39180 300.8
[M+CH3COO]- 1009.4075 303.2
[M+Na-2H]- 971.36827 321.0
[M]+ 950.39305 312.5
[M]- 950.39415 312.5
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

patents stripe