CID 479214

Fr131535

Structural Information

Molecular Formula
C49H70N8O22S
SMILES
CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2C[C@H]([C@H](NC(=O)[C@@H]3[C@H](CCN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)[C@H](C)O)O)[C@@H]([C@H](C5=CC(=C(C=C5)O)OS(=O)(=O)O)O)O)[C@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C49H70N8O22S/c1-3-4-5-6-7-8-17-78-27-12-9-24(10-13-27)42(67)51-28-20-33(63)45(70)55-47(72)39-31(61)15-16-56(39)49(74)37(32(62)21-35(50)64)53-46(71)38(41(66)40(65)25-11-14-30(60)34(18-25)79-80(75,76)77)54-44(69)29-19-26(59)22-57(29)48(73)36(23(2)58)52-43(28)68/h9-14,18,23,26,28-29,31-33,36-41,45,58-63,65-66,70H,3-8,15-17,19-22H2,1-2H3,(H2,50,64)(H,51,67)(H,52,68)(H,53,71)(H,54,69)(H,55,72)(H,75,76,77)/t23-,26+,28?,29-,31-,32-,33+,36-,37-,38-,39-,40-,41-,45+/m0/s1
InChIKey
YBVAHWGJHYPTTD-JONLAHIXSA-N
Compound name
[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,20R,21R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-18-[(4-octoxybenzoyl)amino]-2,5,8,14,17,23-hexaoxo-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

3
References

0
Patents

1154.4325 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1155.4398 302.3
[M+Na]+ 1177.4217 303.8
[M-H]- 1153.4252 297.9
[M+NH4]+ 1172.4663 300.3
[M+K]+ 1193.3957 291.3
[M+H-H2O]+ 1137.4298 274.0
[M+HCOO]- 1199.4307 300.2
[M+CH3COO]- 1213.4464 302.2
[M+Na-2H]- 1175.4072 308.8
[M]+ 1154.4320 307.9
[M]- 1154.4330 307.9
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.