Compound np-018633 (C29H36O10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C(C2C(OCC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)/C=C/C(=O)OC)(C)C)O

InChI

InChI=1S/C29H36O10/c1-15(30)37-22-19(32)20-25(2,3)36-14-28(20,11-8-18(31)34-6)17-7-10-26(4)21(16-9-12-35-13-16)38-24(33)23-29(26,39-23)27(17,22)5/h8-9,11-13,17,19-23,32H,7,10,14H2,1-6H3/b11-8+

InChIKey

XWOZTQQJYJMHSX-DHZHZOJOSA-N

Compound name

methyl (E)-3-[18-acetyloxy-7-(furan-3-yl)-17-hydroxy-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate

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]+	545.238106	210.1
[M+Na]+	567.220048	218.2
[M-H]-	543.223554	220.3
[M+NH4]+	562.264653	220.9
[M+K]+	583.193988	222.1
[M+H-H2O]+	527.228090	209.8
[M+HCOO]-	589.229031	209.7
[M+CH3COO]-	603.244681	248.5
[M+Na-2H]-	565.205496	212.7
[M]+	544.23028142	221.8
[M]-	544.23137858	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.238106

210.1

[M+Na]+

567.220048

218.2

[M-H]-

543.223554

220.3

[M+NH4]+

562.264653

220.9

[M+K]+

583.193988

222.1

[M+H-H2O]+

527.228090

209.8

[M+HCOO]-

589.229031

209.7

[M+CH3COO]-

603.244681

248.5

[M+Na-2H]-

565.205496

212.7

[M]+

544.23028142

221.8

[M]-

544.23137858

221.8

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

Compound np-018633

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe