PubChemLite - Nsc645591 (C42H66O16)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C

InChI

InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-31(51)29(49)27(47)23(18-44)56-34)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(52)53)25(38)9-10-40(24,39)5)57-33-30(50)28(48)26(46)22(17-43)55-33/h7,20-34,43-51H,8-18H2,1-6H3,(H,52,53)

InChIKey

LFWLYNKBYSIXAH-UHFFFAOYSA-N

Compound name

2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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]+	827.44234	276.6
[M+Na]+	849.42428	273.0
[M+NH4]+	844.46888	274.9
[M+K]+	865.39822	280.5
[M-H]-	825.42778	269.0
[M+Na-2H]-	847.40973	292.7
[M]+	826.43451	273.5
[M]-	826.43561	273.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

827.44234

276.6

[M+Na]+

849.42428

273.0

[M+NH4]+

844.46888

274.9

[M+K]+

865.39822

280.5

[M-H]-

825.42778

269.0

[M+Na-2H]-

847.40973

292.7

[M]+

826.43451

273.5

[M]-

826.43561

273.5

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

Nsc645591

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe