CID 131753207

Tigloylgomicin h

Structural Information

Molecular Formula
C28H36O8
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

compound 2d structure
1
Annotation Hits

0
References

29
Patents

500.24103 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.