CID 156812

Deoxoviroisin

Structural Information

Molecular Formula
C38H56N8O15S
SMILES
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CC(C(C2C(=O)N1)O)O)CO)C(C)O)C(C)C)CC(CO)(CO)O)CC3=C(NC4=CC=CC=C43)S(=O)C
InChI
InChI=1S/C38H56N8O15S/c1-16(2)26-33(56)45-27(18(4)50)34(57)42-24(13-47)37(59)46-12-25(51)29(52)28(46)35(58)39-17(3)30(53)40-22(10-20-19-8-6-7-9-21(19)43-36(20)62(5)61)31(54)41-23(32(55)44-26)11-38(60,14-48)15-49/h6-9,16-18,22-29,43,47-52,60H,10-15H2,1-5H3,(H,39,58)(H,40,53)(H,41,54)(H,42,57)(H,44,55)(H,45,56)
InChIKey
YXPPGQLZLHIPJN-UHFFFAOYSA-N
Compound name
12-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-22,23-dihydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfinyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

896.3586 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.36588 270.8
[M+Na]+ 919.34782 274.8
[M-H]- 895.35132 259.6
[M+NH4]+ 914.39242 267.8
[M+K]+ 935.32176 258.4
[M+H-H2O]+ 879.35586 243.6
[M+HCOO]- 941.35680 268.6
[M+CH3COO]- 955.37245 271.5
[M+Na-2H]- 917.33327 263.4
[M]+ 896.35805 274.5
[M]- 896.35915 274.5
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