PubChemLite - 6-[6-carboxy-2-[(11-carboxy-14b-formyl-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (C42H62O16)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C=O)CCC6C3(CCC7(C6=CC(CC7)(C)C(=O)O)C)C)C)C

InChI

InChI=1S/C42H62O16/c1-37(2)21-9-11-41(6)22(8-7-19-20-17-39(4,36(53)54)14-13-38(20,3)15-16-40(19,41)5)42(21,18-43)12-10-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h17-19,21-31,34-35,44-48H,7-16H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)

InChIKey

XNLFIERPGXTDDP-UHFFFAOYSA-N

Compound name

6-[6-carboxy-2-[(11-carboxy-14b-formyl-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-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]+	823.41108	275.8
[M+Na]+	845.39302	272.4
[M+NH4]+	840.43762	274.4
[M+K]+	861.36696	279.9
[M-H]-	821.39652	268.5
[M+Na-2H]-	843.37847	292.9
[M]+	822.40325	273.0
[M]-	822.40435	273.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

823.41108

275.8

[M+Na]+

845.39302

272.4

[M+NH4]+

840.43762

274.4

[M+K]+

861.36696

279.9

[M-H]-

821.39652

268.5

[M+Na-2H]-

843.37847

292.9

[M]+

822.40325

273.0

[M]-

822.40435

273.0

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

6-[6-carboxy-2-[(11-carboxy-14b-formyl-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe