CID 74820303

Momordicasaponin i

Structural Information

Molecular Formula
C76H120O40
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4CCC5(C(C4(C)C=O)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)C)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(CO1)O)O)O)O)O)C)C)C)C(=O)O)O)O)O)O
InChI
InChI=1S/C76H120O40/c1-26-38(82)44(88)49(93)64(103-26)111-56-51(95)58(61(98)99)113-69(60(56)115-65-50(94)45(89)42(86)33(21-77)106-65)108-37-13-14-72(6)35(73(37,7)25-79)12-15-75(9)36(72)11-10-29-30-20-71(4,5)16-18-76(30,19-17-74(29,75)8)70(100)116-68-59(46(90)39(83)27(2)104-68)114-66-53(97)57(54(28(3)105-66)109-62-47(91)40(84)31(80)23-101-62)112-67-52(96)55(43(87)34(22-78)107-67)110-63-48(92)41(85)32(81)24-102-63/h10,25-28,30-60,62-69,77-78,80-97H,11-24H2,1-9H3,(H,98,99)
InChIKey
ITTILXNWLDHOGR-UHFFFAOYSA-N
Compound name
6-[[8a-[3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

1672.7356 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1673.7429 396.0
[M+Na]+ 1695.7248 402.9
[M-H]- 1671.7283 399.9
[M+NH4]+ 1690.7694 399.1
[M+K]+ 1711.6988 391.8
[M+H-H2O]+ 1655.7329 402.5
[M+HCOO]- 1717.7338 397.2
[M+CH3COO]- 1731.7495 396.6
[M+Na-2H]- 1693.7103 425.3
[M]+ 1672.7351 398.1
[M]- 1672.7361 398.1
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