CID 6473754

N-(n'-(3-dimethylaminopropyl)n''-ethylguanyl)amphotericin b

Structural Information

Molecular Formula
C55H90N4O17
SMILES
CCNC(=NCCCN(C)C)N[C@H]1[C@H]([C@H](O[C@@H]([C@H]1O)O[C@@H]\2CC3C(C(C[C@](O3)(CC(C(CCC(CC(CC(CC(=O)O[C@H]([C@@H]([C@@H]([C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)O)C)C)O)O)O)O)O)O)O)C(=O)O)C)O
InChI
InChI=1S/C55H90N4O17/c1-8-56-54(57-26-21-27-59(6)7)58-48-50(68)37(5)74-53(51(48)69)75-41-23-20-18-16-14-12-10-9-11-13-15-17-19-22-34(2)49(67)35(3)36(4)73-46(66)30-40(62)29-39(61)28-38(60)24-25-42(63)43(64)32-55(72)33-44(65)47(52(70)71)45(31-41)76-55/h9-20,22-23,34-45,47-51,53,60-65,67-69,72H,8,21,24-33H2,1-7H3,(H,70,71)(H2,56,57,58)/b10-9+,13-11+,14-12+,17-15+,18-16+,22-19+,23-20+/t34-,35-,36-,37+,38?,39?,40?,41-,42?,43?,44?,45?,47?,48-,49+,50-,51-,53+,55+/m0/s1
InChIKey
ULJPJEIXJLBKTH-LRVDGNEZSA-N
Compound name
(1S,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R)-33-[(2S,3S,4S,5R,6R)-4-[[N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1078.6301 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.6374 320.8
[M+Na]+ 1101.6193 323.1
[M-H]- 1077.6228 319.4
[M+NH4]+ 1096.6639 320.7
[M+K]+ 1117.5933 310.0
[M+H-H2O]+ 1061.6274 292.3
[M+HCOO]- 1123.6283 320.4
[M+CH3COO]- 1137.6440 322.2
[M+Na-2H]- 1099.6048 351.5
[M]+ 1078.6296 335.0
[M]- 1078.6306 335.0
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.