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 309.2
[M+Na]+ 1100.7180 312.1
[M-H]- 1076.7215 306.6
[M+NH4]+ 1095.7626 308.5
[M+K]+ 1116.6920 303.4
[M+H-H2O]+ 1060.7261 279.9
[M+HCOO]- 1122.7270 308.5
[M+CH3COO]- 1136.7427 310.6
[M+Na-2H]- 1098.7035 337.2
[M]+ 1077.7283 312.8
[M]- 1077.7293 312.8
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.