PubChemLite - Nsc280416 (C27H32O9)

Structural Information

Molecular Formula

SMILES

CC1C2(C(=O)OC3(C(C4=C(C5(CCC4(C2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)OC(=O)C)C)O

InChI

InChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3

InChIKey

DEMDOYQPCDXCEB-UHFFFAOYSA-N

Compound name

(12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-8-yl) acetate

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]+	501.21190	199.8
[M+Na]+	523.19384	207.0
[M+NH4]+	518.23844	211.6
[M+K]+	539.16778	196.6
[M-H]-	499.19734	202.5
[M+Na-2H]-	521.17929	203.0
[M]+	500.20407	202.3
[M]-	500.20517	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.21190

199.8

[M+Na]+

523.19384

207.0

[M+NH4]+

518.23844

211.6

[M+K]+

539.16778

196.6

[M-H]-

499.19734

202.5

[M+Na-2H]-

521.17929

203.0

[M]+

500.20407

202.3

[M]-

500.20517

202.3

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

Nsc280416

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe