(+)-centellasaponin c (C48H78O19)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)C)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O

InChI

InChI=1S/C48H78O19/c1-19-11-12-48(14-13-46(7)22(28(48)20(19)2)9-10-27-45(6)15-24(51)39(60)44(4,5)38(45)23(50)16-47(27,46)8)43(61)67-42-35(58)32(55)30(53)26(65-42)18-62-40-36(59)33(56)37(25(17-49)64-40)66-41-34(57)31(54)29(52)21(3)63-41/h9,19-21,23-42,49-60H,10-18H2,1-8H3

InChIKey

SOOVZDUBVGGAAJ-UHFFFAOYSA-N

Compound name

[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	959.521006	306.2
[M+Na]+	981.502948	308.5
[M-H]-	957.506454	301.2
[M+NH4]+	976.547553	306.3
[M+K]+	997.476888	300.0
[M+H-H2O]+	941.510990	301.6
[M+HCOO]-	1003.511931	306.9
[M+CH3COO]-	1017.527581	309.2
[M+Na-2H]-	979.488396	332.3
[M]+	958.51318142	309.3
[M]-	958.51427858	309.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

959.521006

306.2

[M+Na]+

981.502948

308.5

[M-H]-

957.506454

301.2

[M+NH4]+

976.547553

306.3

[M+K]+

997.476888

300.0

[M+H-H2O]+

941.510990

301.6

[M+HCOO]-

1003.511931

306.9

[M+CH3COO]-

1017.527581

309.2

[M+Na-2H]-

979.488396

332.3

[M]+

958.51318142

309.3

[M]-

958.51427858

309.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(+)-centellasaponin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe