CID 3047259

6'-n-(2-phenylethyl)sisomicin

Structural Information

Molecular Formula
C27H45N5O7
SMILES
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C=C(CO3)CNCCC4=CC=CC=C4)N)N)N)O
InChI
InChI=1S/C27H45N5O7/c1-27(35)14-37-26(21(34)24(27)31-2)39-23-18(29)11-17(28)22(20(23)33)38-25-19(30)10-16(13-36-25)12-32-9-8-15-6-4-3-5-7-15/h3-7,10,17-26,31-35H,8-9,11-14,28-30H2,1-2H3
InChIKey
CLSZVMOTQABOOV-UHFFFAOYSA-N
Compound name
2-[4,6-diamino-3-[[3-amino-5-[(2-phenylethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

551.3319 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.33918 235.8
[M+Na]+ 574.32112 234.1
[M-H]- 550.32462 242.4
[M+NH4]+ 569.36572 235.3
[M+K]+ 590.29506 234.0
[M+H-H2O]+ 534.32916 224.8
[M+HCOO]- 596.33010 244.3
[M+CH3COO]- 610.34575 264.3
[M+Na-2H]- 572.30657 267.5
[M]+ 551.33135 251.0
[M]- 551.33245 251.0
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

patents stripe