CID 131752612

Capsianoside g

Structural Information

Molecular Formula
C70H114O28
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OC/C(=C\CC/C(=C/CC/C(=C/CCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)O)/C)/C)/C)C)O)O)O)O)OC(=O)/C(=C/C(C/C(=C/CC/C(=C/CCC(C)(C=C)OC5C(C(C(C(O5)CO)O)O)O)/C)/C)O)/C)O)O
InChI
InChI=1S/C70H114O28/c1-13-69(11,97-66-58(84)53(79)50(76)45(32-71)92-66)28-18-26-37(4)21-15-20-36(3)23-17-25-40(7)34-88-64-60(86)61(49(75)43(10)90-64)96-65-57(83)55(81)52(78)47(94-65)35-89-68-62(56(82)48(74)42(9)91-68)95-63(87)41(8)31-44(73)30-39(6)24-16-22-38(5)27-19-29-70(12,14-2)98-67-59(85)54(80)51(77)46(33-72)93-67/h13-14,20,24-27,31,42-62,64-68,71-86H,1-2,15-19,21-23,28-30,32-35H2,3-12H3/b36-20+,37-26+,38-27+,39-24+,40-25-,41-31+
InChIKey
ZFVCQAZTCYDXDU-CLLGTIJNSA-N
Compound name
[2-[[6-[3,5-dihydroxy-2-methyl-6-[(2Z,6E,10E)-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] (2E,6E,10E)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

1402.7496 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1403.7569 357.7
[M+Na]+ 1425.7388 354.5
[M-H]- 1401.7423 363.0
[M+NH4]+ 1420.7834 358.4
[M+K]+ 1441.7128 349.2
[M+H-H2O]+ 1385.7469 352.5
[M+HCOO]- 1447.7478 357.5
[M+CH3COO]- 1461.7635 358.4
[M+Na-2H]- 1423.7243 394.2
[M]+ 1402.7491 360.6
[M]- 1402.7501 360.6
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

No patent data available for this compound.