CID 73816497

Camellioside c

Structural Information

Molecular Formula
C53H82O23
SMILES
CC1(CCC2=C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C
InChI
InChI=1S/C53H82O23/c1-49(2)13-10-21-22(16-49)23-8-9-29-51(5)14-12-30(50(3,4)28(51)11-15-52(29,6)53(23,7)17-24(21)57)72-48-43(76-46-38(65)35(62)32(59)26(19-55)70-46)40(39(66)41(74-48)44(67)68)73-47-42(36(63)33(60)27(20-56)71-47)75-45-37(64)34(61)31(58)25(18-54)69-45/h8,25-43,45-48,54-56,58-66H,9-20H2,1-7H3,(H,67,68)
InChIKey
SKIHUNYUOHGHDD-UHFFFAOYSA-N
Compound name
6-[(4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,7,9,10,12,14,14a-dodecahydropicen-3-yl)oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1086.5247 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.5320 325.8
[M+Na]+ 1109.5139 327.9
[M-H]- 1085.5174 321.9
[M+NH4]+ 1104.5585 326.2
[M+K]+ 1125.4879 319.8
[M+H-H2O]+ 1069.5220 323.7
[M+HCOO]- 1131.5229 326.3
[M+CH3COO]- 1145.5386 328.1
[M+Na-2H]- 1107.4994 352.7
[M]+ 1086.5242 329.3
[M]- 1086.5252 329.3
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