CID 102189095

Kulokekahilide 2

Structural Information

Molecular Formula
C44H67N5O10
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)O[C@@H]([C@H]([C@H](C/C=C(/C(=O)O[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N(CC(=O)N1)C)CC2=CC=CC=C2)C)C)CC(C)C)\C)O)C)/C(=C/C)/C)C
InChI
InChI=1S/C44H67N5O10/c1-13-26(5)37-40(53)46-31(10)44(57)59-38(27(6)14-2)29(8)34(50)21-20-28(7)43(56)58-35(22-25(3)4)39(52)45-30(9)41(54)49(12)33(23-32-18-16-15-17-19-32)42(55)48(11)24-36(51)47-37/h14-20,25-26,29-31,33-35,37-38,50H,13,21-24H2,1-12H3,(H,45,52)(H,46,53)(H,47,51)/b27-14+,28-20+/t26-,29-,30-,31-,33-,34-,35+,37-,38+/m0/s1
InChIKey
JUJXAYASADIXIM-QIEVPPMMSA-N
Compound name
(3S,6S,12S,15S,18R,21E,24S,25S,26S)-12-benzyl-6-[(2S)-butan-2-yl]-26-[(E)-but-2-en-2-yl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.4888 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.49608 287.5
[M+Na]+ 848.47802 291.1
[M-H]- 824.48152 279.2
[M+NH4]+ 843.52262 285.1
[M+K]+ 864.45196 264.6
[M+H-H2O]+ 808.48606 260.5
[M+HCOO]- 870.48700 285.9
[M+CH3COO]- 884.50265 297.6
[M+Na-2H]- 846.46347 297.3
[M]+ 825.48825 296.5
[M]- 825.48935 296.5
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.