CID 131750987

Chikusetsusaponin vi

Structural Information

Molecular Formula
C59H100O27
SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
InChI
InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)39(67)30(82-53)23-79-51-46(74)41(69)37(65)28(19-60)80-51)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(85-52-47(75)42(70)38(66)29(20-61)81-52)44(72)40(68)31(83-54)22-78-50-45(73)36(64)27(63)21-77-50/h10,25-54,60-76H,9,11-23H2,1-8H3
InChIKey
JCICPMFMVXNAOW-UHFFFAOYSA-N
Compound name
2-[[6-[2-[3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

1240.6451 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1241.6524 340.7
[M+Na]+ 1263.6343 342.9
[M-H]- 1239.6378 339.3
[M+NH4]+ 1258.6789 341.7
[M+K]+ 1279.6083 340.2
[M+H-H2O]+ 1223.6424 341.1
[M+HCOO]- 1285.6433 341.2
[M+CH3COO]- 1299.6590 342.6
[M+Na-2H]- 1261.6198 368.7
[M]+ 1240.6446 340.1
[M]- 1240.6456 340.1
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