Ns00117749 (C30H22O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C2C6=C(C=C5C=C4)C(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O

InChI

InChI=1S/C30H22O8/c31-24-19-12-14-9-8-13-4-3-7-16-15-5-1-2-6-17(15)23(22(14)21(13)16)18(19)10-11-20(24)37-30-27(34)25(32)26(33)28(38-30)29(35)36/h1-12,25-28,30-34H,(H,35,36)/t25-,26-,27+,28-,30+/m0/s1

InChIKey

VYNUATGPWOYQRU-NEOPOEGOSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(18-hydroxy-19-hexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17(22),18,20-dodecaenyl)oxy]oxane-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]+	511.138746	215.8
[M+Na]+	533.120688	222.1
[M-H]-	509.124194	220.1
[M+NH4]+	528.165293	221.8
[M+K]+	549.094628	219.6
[M+H-H2O]+	493.128730	203.9
[M+HCOO]-	555.129671	220.2
[M+CH3COO]-	569.145321	221.2
[M+Na-2H]-	531.106136	220.1
[M]+	510.13092142	219.7
[M]-	510.13201858	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.138746

215.8

[M+Na]+

533.120688

222.1

[M-H]-

509.124194

220.1

[M+NH4]+

528.165293

221.8

[M+K]+

549.094628

219.6

[M+H-H2O]+

493.128730

203.9

[M+HCOO]-

555.129671

220.2

[M+CH3COO]-

569.145321

221.2

[M+Na-2H]-

531.106136

220.1

[M]+

510.13092142

219.7

[M]-

510.13201858

219.7

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

Ns00117749

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe