CID 171117859

Turonicin a

Structural Information

Molecular Formula
C63H99N3O15
SMILES
C[C@@H](/C=C/CC/C=C/C=C/C=C/C=C(\C)/C(=O)O)[C@@H]([C@@H](C)[C@@H](/C=C/C=C/C=C/C=C/C=C/C[C@@H]([C@H](C)C(=O)C[C@@H](C[C@@H](C[C@@H](/C=C/C[C@H](C[C@@H](C[C@H](C[C@@H](/C=C/C[C@@H](/C=C/C[C@@H](CCCN=C(N)N)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C63H99N3O15/c1-45(27-19-15-11-7-5-8-12-16-20-28-46(2)62(80)81)61(79)48(4)59(77)37-22-18-14-10-6-9-13-17-21-36-58(76)47(3)60(78)44-57(75)43-56(74)41-53(71)34-25-33-52(70)40-55(73)42-54(72)39-51(69)32-24-31-49(67)29-23-30-50(68)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,37,45,47-59,61,67-77,79H,11,15,26,30-31,33,35-36,38-44H2,1-4H3,(H,80,81)(H4,64,65,66)/b7-5+,10-6+,12-8+,13-9+,18-14+,20-16+,21-17+,27-19+,29-23+,32-24+,34-25+,37-22+,46-28+/t45-,47-,48-,49+,50-,51+,52+,53+,54-,55-,56+,57+,58-,59+,61-/m0/s1
InChIKey
DPUZYHHRXSEMFC-AJGVJDAESA-N
Compound name
(2E,4E,6E,8E,12E,14S,15S,16S,17R,18E,20E,22E,24E,26E,29S,30S,33R,35S,37S,38E,41R,43S,45R,47S,48E,51S,52E,55R)-58-(diaminomethylideneamino)-15,17,29,33,35,37,41,43,45,47,51,55-dodecahydroxy-2,14,16,30-tetramethyl-31-oxooctapentaconta-2,4,6,8,12,18,20,22,24,26,38,48,52-tridecaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1137.7076 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1138.7149 307.4
[M+Na]+ 1160.6968 300.2
[M-H]- 1136.7003 314.0
[M+NH4]+ 1155.7414 307.5
[M+K]+ 1176.6708 294.2
[M+H-H2O]+ 1120.7049 283.7
[M+HCOO]- 1182.7058 307.3
[M+CH3COO]- 1196.7215 337.6
[M+Na-2H]- 1158.6823 343.7
[M]+ 1137.7071 330.6
[M]- 1137.7081 330.6
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.