CID 3084089

Partricin

Structural Information

Molecular Formula
C58H84N2O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2CC3C(C(CC(O3)(CC(CC(CC(CC(CC(=O)CC(CC(=O)OC(C(C=CC=CC=CC=CC=CC=CC=C2)C)C(C)CCC(CC(=O)C4=CC=C(C=C4)N)O)O)O)O)O)O)O)O)C(=O)O)O)N)O
InChI
InChI=1S/C58H84N2O19/c1-34-16-14-12-10-8-6-4-5-7-9-11-13-15-17-46(77-57-54(72)52(60)53(71)36(3)76-57)31-49-51(56(73)74)48(69)33-58(75,79-49)32-45(67)28-43(65)26-41(63)24-40(62)25-42(64)27-44(66)30-50(70)78-55(34)35(2)18-23-39(61)29-47(68)37-19-21-38(59)22-20-37/h4-17,19-22,34-36,39-41,43-46,48-49,51-55,57,61-63,65-67,69,71-72,75H,18,23-33,59-60H2,1-3H3,(H,73,74)/t34?,35?,36-,39?,40?,41?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m0/s1
InChIKey
NVJUPMZQNWDHTL-BGZDCYLNSA-N
Compound name
33-[(2S,3R,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,13,37-heptahydroxy-18-methyl-11,15-dioxo-16,39-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

10
References

37
Patents

1112.5668 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.5741 314.4
[M+Na]+ 1135.5560 318.2
[M-H]- 1111.5595 315.2
[M+NH4]+ 1130.6006 315.2
[M+K]+ 1151.5300 303.5
[M+H-H2O]+ 1095.5641 285.2
[M+HCOO]- 1157.5650 315.1
[M+CH3COO]- 1171.5807 317.0
[M+Na-2H]- 1133.5415 342.5
[M]+ 1112.5663 331.6
[M]- 1112.5673 331.6
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

patents stripe