CID 54710956

Blasticidin a

Structural Information

Molecular Formula
C58H107NO23
SMILES
CCCCCCCCCCC(CC1(C(C(C(C(O1)CC(C(C(C(C(CC(CC(CC(CC(C(C)C(C(C)C(CC(C(C)C(C(CC(C)CC(C)/C=C(\C)/C(=C/2\C(=O)CN(C2=O)C)/O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C58H107NO23/c1-9-10-11-12-13-14-15-16-17-35(60)27-58(81)56(79)55(78)53(76)46(82-58)26-44(69)52(75)54(77)51(74)43(68)24-38(63)22-36(61)21-37(62)23-39(64)32(5)49(72)33(6)40(65)25-41(66)34(7)50(73)42(67)20-30(3)18-29(2)19-31(4)48(71)47-45(70)28-59(8)57(47)80/h19,29-30,32-44,46,49-56,60-69,71-79,81H,9-18,20-28H2,1-8H3/b31-19+,48-47-
InChIKey
VVBSMETZVCGSHB-ONKGEUKFSA-N
Compound name
(3Z)-1-methyl-3-[(E)-1,8,9,11,13,15,17,19,21,23,25,26,27,28,29-pentadecahydroxy-2,4,6,10,14,16-hexamethyl-30-[3,4,5,6-tetrahydroxy-6-(2-hydroxydodecyl)oxan-2-yl]triacont-2-enylidene]pyrrolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

0
Patents

1185.7234 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1186.7307 339.0
[M+Na]+ 1208.7126 345.5
[M+NH4]+ 1203.7572 345.8
[M+K]+ 1224.6866 340.7
[M-H]- 1184.7161 341.0
[M+Na-2H]- 1206.6981 363.2
[M]+ 1185.7229 345.2
[M]- 1185.7239 345.2
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

No patent data available for this compound.