PubChemLite - 21259-21-2 (C26H36O10)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C26H36O10/c1-13(2)8-20(30)35-18-10-25(11-31-15(4)27)19(9-14(18)3)36-23-21(33-16(5)28)22(34-17(6)29)24(25,7)26(23)12-32-26/h9,13,18-19,21-23H,8,10-12H2,1-7H3/t18-,19+,21+,22+,23+,24+,25+,26-/m0/s1

InChIKey

NOTOVTQRFFVBSB-VZPCOZJFSA-N

Compound name

[(1S,2R,4S,7R,9R,10R,11S,12S)-10,11-diacetyloxy-2-(acetyloxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

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]+	509.23811	211.9
[M+Na]+	531.22005	217.5
[M-H]-	507.22355	218.4
[M+NH4]+	526.26465	221.1
[M+K]+	547.19399	220.5
[M+H-H2O]+	491.22809	210.4
[M+HCOO]-	553.22903	217.0
[M+CH3COO]-	567.24468	245.1
[M+Na-2H]-	529.20550	211.3
[M]+	508.23028	226.0
[M]-	508.23138	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.23811

211.9

[M+Na]+

531.22005

217.5

[M-H]-

507.22355

218.4

[M+NH4]+

526.26465

221.1

[M+K]+

547.19399

220.5

[M+H-H2O]+

491.22809

210.4

[M+HCOO]-

553.22903

217.0

[M+CH3COO]-

567.24468

245.1

[M+Na-2H]-

529.20550

211.3

[M]+

508.23028

226.0

[M]-

508.23138

226.0

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

21259-21-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe