CID 3047258

6'-n-tert-butylsisomicin

Structural Information

Molecular Formula
C23H45N5O7
SMILES
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(C=C(CO3)CNC(C)(C)C)N)N)N)O
InChI
InChI=1S/C23H45N5O7/c1-22(2,3)28-8-11-6-14(26)20(32-9-11)34-17-12(24)7-13(25)18(15(17)29)35-21-16(30)19(27-5)23(4,31)10-33-21/h6,12-21,27-31H,7-10,24-26H2,1-5H3
InChIKey
VENUMUIFOVRGNW-UHFFFAOYSA-N
Compound name
2-[4,6-diamino-3-[[3-amino-5-[(tert-butylamino)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

503.3319 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.33918 225.7
[M+Na]+ 526.32112 225.0
[M-H]- 502.32462 229.7
[M+NH4]+ 521.36572 228.0
[M+K]+ 542.29506 226.3
[M+H-H2O]+ 486.32916 217.6
[M+HCOO]- 548.33010 232.8
[M+CH3COO]- 562.34575 256.5
[M+Na-2H]- 524.30657 255.3
[M]+ 503.33135 234.7
[M]- 503.33245 234.7
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

patents stripe