CID 54710956

Blastidicin 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

0
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 322.1
[M+Na]+ 1208.7126 313.9
[M-H]- 1184.7161 331.5
[M+NH4]+ 1203.7572 322.0
[M+K]+ 1224.6866 311.0
[M+H-H2O]+ 1168.7207 301.2
[M+HCOO]- 1230.7216 321.5
[M+CH3COO]- 1244.7373 322.9
[M+Na-2H]- 1206.6981 352.8
[M]+ 1185.7229 334.7
[M]- 1185.7239 334.7
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.