CID 36119

Sisomicin

Structural Information

Molecular Formula
C19H37N5O7
SMILES
C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O
InChI
InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
InChIKey
URWAJWIAIPFPJE-YFMIWBNJSA-N
Compound name
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

663
References

30620
Patents

447.2693 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.27658 211.0
[M+Na]+ 470.25852 211.7
[M-H]- 446.26202 215.1
[M+NH4]+ 465.30312 215.1
[M+K]+ 486.23246 212.3
[M+H-H2O]+ 430.26656 202.3
[M+HCOO]- 492.26750 220.2
[M+CH3COO]- 506.28315 244.8
[M+Na-2H]- 468.24397 244.3
[M]+ 447.26875 201.7
[M]- 447.26985 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe