CID 6912376

Pseudo-primycin a(sub 1) acetate

Structural Information

Molecular Formula
C55H103N3O17
SMILES
CCCCC1C(C(CCC(CCCC(CCCC(/C(=C\C(C(CC(CC(CC(CC(CCCC/C(=C/C(C(C(C(OC1=O)CCCN=C(N)N)C)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/c1-7-8-19-43-50(69)33(3)22-23-38(61)17-11-16-37(60)18-12-20-44(66)34(4)26-47(74-54-52(71)51(70)48(31-59)75-54)45(67)30-42(65)29-41(64)28-40(63)27-39(62)15-10-9-14-32(2)25-35(5)49(68)36(6)46(73-53(43)72)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
OKORBSWLWBBERE-JHLJOLNSSA-N
Compound name
2-[3-[(6E,22Z)-37-butyl-21-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,12,14,16,18,20,24,28,32,36-decahydroxy-3,5,7,23,35-pentamethyl-38-oxo-1-oxacyclooctatriaconta-6,22-dien-2-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 335.2
[M+Na]+ 1100.7180 336.0
[M+NH4]+ 1095.7626 336.5
[M+K]+ 1116.6920 335.4
[M-H]- 1076.7215 330.4
[M+Na-2H]- 1098.7035 349.8
[M]+ 1077.7283 335.9
[M]- 1077.7293 335.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.