CID 14187170

6-[2-[[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1h-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C48H72O21
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C
InChI
InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36,39-41,49,51-58H,8-15,17-18H2,1-7H3,(H,59,60)(H,61,62)
InChIKey
HJFOOTRGDAPZMV-UHFFFAOYSA-N
Compound name
6-[2-[[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

984.4566 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.46388 312.7
[M+Na]+ 1007.4458 313.2
[M-H]- 983.44932 309.7
[M+NH4]+ 1002.4904 312.5
[M+K]+ 1023.4198 303.2
[M+H-H2O]+ 967.45386 306.3
[M+HCOO]- 1029.4548 312.9
[M+CH3COO]- 1043.4705 315.1
[M+Na-2H]- 1005.4313 337.6
[M]+ 984.45605 316.0
[M]- 984.45715 316.0
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