CID 156599540

Sbv

Structural Information

Molecular Formula
C27H47N6O12P
SMILES
CC1=NC=C(C(=C1O)CN/C=C/2\CC[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O[C@@H]4[C@@H]([C@H]([C@@](CO4)(C)O)NC)O)N)N)N)COP(=O)(O)O
InChI
InChI=1S/C27H47N6O12P/c1-12-19(34)15(13(7-33-12)10-42-46(38,39)40)9-32-8-14-4-5-16(28)25(43-14)44-22-17(29)6-18(30)23(20(22)35)45-26-21(36)24(31-3)27(2,37)11-41-26/h7-8,16-18,20-26,31-32,34-37H,4-6,9-11,28-30H2,1-3H3,(H2,38,39,40)/b14-8+/t16-,17+,18-,20+,21-,22-,23+,24-,25-,26-,27+/m1/s1
InChIKey
CWOAQCKCSKMDAG-IZRQAGSUSA-N
Compound name
[4-[[[(E)-[(5R,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-2-ylidene]methyl]amino]methyl]-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.29895 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.30623 243.6
[M+Na]+ 701.28817 245.0
[M-H]- 677.29167 237.6
[M+NH4]+ 696.33277 243.7
[M+K]+ 717.26211 244.7
[M+H-H2O]+ 661.29621 231.5
[M+HCOO]- 723.29715 245.3
[M+CH3COO]- 737.31280 249.0
[M+Na-2H]- 699.27362 272.4
[M]+ 678.29840 249.8
[M]- 678.29950 249.8
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.