CID 91820305

20-deoxo-20-dihydro-12,13-deepoxyrosamicin

Structural Information

Molecular Formula
C31H53NO7
SMILES
CC[C@H]1C[C@H](C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)O)CC)C)/C)C
InChI
InChI=1S/C31H53NO7/c1-10-23-15-19(4)25(33)13-12-18(3)14-20(5)27(11-2)38-28(35)17-26(34)22(7)30(23)39-31-29(36)24(32(8)9)16-21(6)37-31/h12-14,19-24,26-27,29-31,34,36H,10-11,15-17H2,1-9H3/b13-12+,18-14+/t19-,20+,21-,22+,23+,24+,26-,27-,29-,30-,31-/m1/s1
InChIKey
JXDJMMZRVGWZJB-KBQANNOCSA-N
Compound name
(4R,5S,6S,7S,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

551.3822 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.38948 238.9
[M+Na]+ 574.37142 241.6
[M-H]- 550.37492 244.1
[M+NH4]+ 569.41602 238.5
[M+K]+ 590.34536 242.0
[M+H-H2O]+ 534.37946 235.3
[M+HCOO]- 596.38040 245.3
[M+CH3COO]- 610.39605 256.0
[M+Na-2H]- 572.35687 226.3
[M]+ 551.38165 237.1
[M]- 551.38275 237.1
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.