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
3
Annotation Hits

41
References

2908
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 313.4
[M+Na]+ 1100.7180 315.2
[M-H]- 1076.7215 311.9
[M+NH4]+ 1095.7626 312.8
[M+K]+ 1116.6920 307.1
[M+H-H2O]+ 1060.7261 283.5
[M+HCOO]- 1122.7270 312.6
[M+CH3COO]- 1136.7427 314.6
[M+Na-2H]- 1098.7035 341.9
[M]+ 1077.7283 319.4
[M]- 1077.7293 319.4
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.