CID 13753772

Primycin

Structural Information

Molecular Formula
C55H103N3O17
SMILES
CCCCC1C(C(CCC(CCCC(CCCC(/C(=C/C(C(CC(CC(CC(CC(CCCC/C(=C/C(C(OC1=O)C(C)C(CCCN=C(N)N)O)C)/C)O)O)O)O)O)OC2C(C(C(O2)CO)O)O)/C)O)O)O)C)O
InChI
InChI=1S/C55H103N3O17/c1-7-8-19-43-49(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(73-54-51(71)50(70)48(31-59)74-54)46(68)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)52(75-53(43)72)36(6)45(67)21-13-24-58-55(56)57/h25-26,33,35-52,54,59-71H,7-24,27-31H2,1-6H3,(H4,56,57,58)/b32-25+,34-26+
InChIKey
NYWSLZMTZNODJM-IWCJHPQDSA-N
Compound name
2-[5-[(4E,20E)-35-butyl-19-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-10,12,14,16,18,22,26,30,34-nonahydroxy-3,5,21,33-tetramethyl-36-oxo-1-oxacyclohexatriaconta-4,20-dien-2-yl]-4-hydroxyhexyl]guanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

41
References

76
Patents

1077.7288 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1078.7361 335.7
[M+Na]+ 1100.7180 337.1
[M+NH4]+ 1095.7626 337.6
[M+K]+ 1116.6920 335.9
[M-H]- 1076.7215 331.5
[M+Na-2H]- 1098.7035 351.2
[M]+ 1077.7283 336.9
[M]- 1077.7293 336.9
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.