PubChemLite - 73599-12-9 (C26H40O12)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(CC(=C4C)C(C)COC5C(C(C(C(O5)CO)O)O)O)O)O)C)O

InChI

InChI=1S/C26H40O12/c1-11-5-6-23(33)22(4)8-16(28)38-26(23,20(11)32)25(35)13(3)14(7-24(22,25)34)12(2)10-36-21-19(31)18(30)17(29)15(9-27)37-21/h11-12,15,17-21,27,29-35H,5-10H2,1-4H3

InChIKey

CFJQVFNNHAUXCF-UHFFFAOYSA-N

Compound name

2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one

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]+	545.25923	217.3
[M+Na]+	567.24117	220.6
[M-H]-	543.24467	214.9
[M+NH4]+	562.28577	218.5
[M+K]+	583.21511	220.2
[M+H-H2O]+	527.24921	208.9
[M+HCOO]-	589.25015	220.8
[M+CH3COO]-	603.26580	240.7
[M+Na-2H]-	565.22662	233.8
[M]+	544.25140	217.9
[M]-	544.25250	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.25923

217.3

[M+Na]+

567.24117

220.6

[M-H]-

543.24467

214.9

[M+NH4]+

562.28577

218.5

[M+K]+

583.21511

220.2

[M+H-H2O]+

527.24921

208.9

[M+HCOO]-

589.25015

220.8

[M+CH3COO]-

603.26580

240.7

[M+Na-2H]-

565.22662

233.8

[M]+

544.25140

217.9

[M]-

544.25250

217.9

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

73599-12-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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