CID 14827950

Tragopogonsaponin r

Structural Information

Molecular Formula
C63H94O27
SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)CCC9=CC(=C(C=C9)OC1C(C(C(C(O1)CO)O)O)O)OC)C
InChI
InChI=1S/C63H94O27/c1-58(2)19-20-63(29(22-58)28-11-13-36-60(5)17-16-38(86-55-48(77)44(73)45(74)50(89-55)52(78)79)59(3,4)35(60)15-18-61(36,6)62(28,7)23-37(63)67)57(80)90-56-51(49(30(66)26-82-56)88-54-47(76)43(72)41(70)34(25-65)85-54)87-39(68)14-10-27-9-12-31(32(21-27)81-8)83-53-46(75)42(71)40(69)33(24-64)84-53/h9,11-12,21,29-30,33-38,40-51,53-56,64-67,69-77H,10,13-20,22-26H2,1-8H3,(H,78,79)
InChIKey
HZIXJRZPQXXBJB-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1282.5983 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1283.6056 361.9
[M+Na]+ 1305.5875 364.5
[M-H]- 1281.5910 361.6
[M+NH4]+ 1300.6321 362.8
[M+K]+ 1321.5615 353.2
[M+H-H2O]+ 1265.5956 357.7
[M+HCOO]- 1327.5965 362.0
[M+CH3COO]- 1341.6122 362.8
[M+Na-2H]- 1303.5730 388.5
[M]+ 1282.5978 367.2
[M]- 1282.5988 367.2
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.