PubChemLite - Tigloylgomicin h (C28H36O8)

Structural Information

Molecular Formula

SMILES

C/C=C(/COC1=C2C(=CC(=C1OC)OC)C[C@@H]([C@@](CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C)\C=O

InChI

InChI=1S/C28H36O8/c1-9-17(14-29)15-36-27-22-18(11-20(31-4)25(27)34-7)10-16(2)28(3,30)13-19-12-21(32-5)24(33-6)26(35-8)23(19)22/h9,11-12,14,16,30H,10,13,15H2,1-8H3/b17-9+/t16-,28-/m0/s1

InChIKey

HKGBQWCXKLHIBG-RIAVWIIHSA-N

Compound name

(Z)-2-[[(9S,10S)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]oxymethyl]but-2-enal

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]+	501.24831	207.0
[M+Na]+	523.23025	211.9
[M-H]-	499.23375	208.8
[M+NH4]+	518.27485	211.8
[M+K]+	539.20419	211.5
[M+H-H2O]+	483.23829	201.8
[M+HCOO]-	545.23923	212.5
[M+CH3COO]-	559.25488	249.7
[M+Na-2H]-	521.21570	201.8
[M]+	500.24048	211.6
[M]-	500.24158	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.24831

207.0

[M+Na]+

523.23025

211.9

[M-H]-

499.23375

208.8

[M+NH4]+

518.27485

211.8

[M+K]+

539.20419

211.5

[M+H-H2O]+

483.23829

201.8

[M+HCOO]-

545.23923

212.5

[M+CH3COO]-

559.25488

249.7

[M+Na-2H]-

521.21570

201.8

[M]+

500.24048

211.6

[M]-

500.24158

211.6

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

Tigloylgomicin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe