CID 11954241

Ns00120363

Structural Information

Molecular Formula
C56H71N9O23S
SMILES
CCCCCOC1=CC=CC(=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H](C(NC(=O)[C@@H]5[C@H](C(CN5C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]6C[C@H](CN6C(=O)C(NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O
InChI
InChI=1S/C56H71N9O23S/c1-4-5-6-16-86-32-9-7-8-29(17-32)39-21-33(63-87-39)27-10-12-28(13-11-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-14-15-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-15,17-18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,16,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25?,26-,31-,34+,35+,37-,38-,42?,43+,44?,45+,46+,47+,48+,52?/m1/s1
InChIKey
BEZWJTLYQQPLND-FNPDKXAMSA-N
Compound name
[5-[(1S,2S)-2-[(3S,9S,11R,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(3-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1269.4384 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1270.445676 308.1
[M+Na]+ 1292.427618 313.0
[M-H]- 1268.431124 306.6
[M+NH4]+ 1287.472223 308.3
[M+K]+ 1308.401558 301.7
[M+H-H2O]+ 1252.435660 282.0
[M+HCOO]- 1314.436601 307.8
[M+CH3COO]- 1328.452251 309.5
[M+Na-2H]- 1290.413066 314.0
[M]+ 1269.43785142 321.7
[M]- 1269.43894858 321.7
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.