CID 76871773

Hexahydroikarugamycin

Structural Information

Molecular Formula
C29H44N2O4
SMILES
CC[C@@H]1[C@@H](C[C@H]2[C@H]1CC[C@H]3[C@@H]2C[C@@H]4[C@@H]3CCCC(=O)NCCC[C@@H]5C(=O)C(C(=O)CC4)C(=O)N5)C
InChI
InChI=1S/C29H44N2O4/c1-3-18-16(2)14-22-20(18)10-11-21-19-6-4-8-26(33)30-13-5-7-24-28(34)27(29(35)31-24)25(32)12-9-17(19)15-23(21)22/h16-24,27H,3-15H2,1-2H3,(H,30,33)(H,31,35)/t16-,17-,18-,19+,20+,21-,22+,23+,24-,27?/m1/s1
InChIKey
XFPZHXIEZUUUOZ-VQFVGDKASA-N
Compound name
(5R,7S,8S,10R,11R,12S,15R,16S,25R)-11-ethyl-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosane-2,20,27,28-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.3301 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.33738 220.2
[M+Na]+ 507.31932 220.5
[M-H]- 483.32282 218.0
[M+NH4]+ 502.36392 230.3
[M+K]+ 523.29326 214.1
[M+H-H2O]+ 467.32736 219.0
[M+HCOO]- 529.32830 218.3
[M+CH3COO]- 543.34395 222.1
[M+Na-2H]- 505.30477 205.3
[M]+ 484.32955 205.7
[M]- 484.33065 205.7
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.