CID 6450317

Streptovirudin

Structural Information

Molecular Formula
C30H48N4O16
SMILES
CC(C)C/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)NC(=O)C)CC([C@@H]3[C@H]([C@H]([C@@H](O3)N4CCC(=O)NC4=O)O)O)O)O)O
InChI
InChI=1S/C30H48N4O16/c1-11(2)5-4-6-16(38)32-19-23(43)20(40)14(47-29(19)50-28-18(31-12(3)36)22(42)21(41)15(10-35)48-28)9-13(37)26-24(44)25(45)27(49-26)34-8-7-17(39)33-30(34)46/h4,6,11,13-15,18-29,35,37,40-45H,5,7-10H2,1-3H3,(H,31,36)(H,32,38)(H,33,39,46)/b6-4+/t13?,14-,15+,18+,19-,20+,21+,22+,23-,24+,25-,26-,27-,28?,29+/m1/s1
InChIKey
VFVPUOZOQGGMBI-OJYBKPOHSA-N
Compound name
(E)-N-[(2S,3R,4R,5R,6R)-2-[(3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-5-methylhex-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

99
Patents

720.3065 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.31378 251.7
[M+Na]+ 743.29572 253.3
[M+NH4]+ 738.34032 253.0
[M+K]+ 759.26966 255.7
[M-H]- 719.29922 246.2
[M+Na-2H]- 741.28117 269.5
[M]+ 720.30595 251.3
[M]- 720.30705 251.3
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