CID 131751931

Momordicasaponin ii

Structural Information

Molecular Formula
C76H120O41
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(CC(C8(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)O)C)C)C)C(=O)O)O)O)O)O
InChI
InChI=1S/C76H120O41/c1-25-38(83)44(89)49(94)64(104-25)112-56-51(96)58(61(99)100)114-69(60(56)116-65-50(95)45(90)42(87)32(20-77)107-65)109-37-13-14-72(6)34(73(37,7)24-79)12-15-74(8)35(72)11-10-28-29-18-71(4,5)16-17-76(29,36(82)19-75(28,74)9)70(101)117-68-59(46(91)39(84)26(2)105-68)115-66-53(98)57(54(27(3)106-66)110-62-47(92)40(85)30(80)22-102-62)113-67-52(97)55(43(88)33(21-78)108-67)111-63-48(93)41(86)31(81)23-103-63/h10,24-27,29-60,62-69,77-78,80-98H,11-23H2,1-9H3,(H,99,100)
InChIKey
MBOSQJXNWZRRFQ-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-8-hydroxy-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

18
Patents

1688.7305 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1689.7378 397.3
[M+Na]+ 1711.7197 404.8
[M-H]- 1687.7232 401.8
[M+NH4]+ 1706.7643 400.6
[M+K]+ 1727.6937 393.3
[M+H-H2O]+ 1671.7278 403.9
[M+HCOO]- 1733.7287 398.7
[M+CH3COO]- 1747.7444 398.0
[M+Na-2H]- 1709.7052 426.5
[M]+ 1688.7300 398.9
[M]- 1688.7310 398.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.