CID 474781

N-(6-{(1r)-2-[3-(2-aminoethyl)-4-hydroxyphenyl]-1-hydroxyethyl}(25s,11r,20r)-1,4,7,13,16,22-hexaaza-3-(2-carbamoyl-1-hydroxyethyl)-11,20,25-trihydroxy-15-(hydroxyethyl)-2,5,8,14,17,23-hexaoxotricyclo[22.3.0.0<9,13>]heptacos-18-yl)-10,12-dimethyltetradecanamide

Structural Information

Molecular Formula
C52H85N9O15
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@H](CNC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@H](C)O)O)[C@@H](CC4=CC(=C(C=C4)O)CCN)O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C52H85N9O15/c1-5-28(2)20-29(3)12-10-8-6-7-9-11-13-42(70)56-35-23-33(63)26-55-50(74)46-38(66)17-19-60(46)52(76)45(40(68)25-41(54)69)59-49(73)44(39(67)22-31-14-15-37(65)32(21-31)16-18-53)58-48(72)36-24-34(64)27-61(36)51(75)43(30(4)62)57-47(35)71/h14-15,21,28-30,33-36,38-40,43-46,62-68H,5-13,16-20,22-27,53H2,1-4H3,(H2,54,69)(H,55,74)(H,56,70)(H,57,71)(H,58,72)(H,59,73)/t28?,29?,30-,33+,34+,35?,36-,38-,39+,40-,43-,44-,45-,46-/m0/s1
InChIKey
VQPSYVVGVVTBRX-NIIHCHRNSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,24S,25S)-6-[(1R)-2-[3-(2-aminoethyl)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1075.6165 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1076.6238 316.7
[M+Na]+ 1098.6057 315.5
[M-H]- 1074.6092 309.0
[M+NH4]+ 1093.6503 313.2
[M+K]+ 1114.5797 304.9
[M+H-H2O]+ 1058.6138 285.6
[M+HCOO]- 1120.6147 312.7
[M+CH3COO]- 1134.6304 314.5
[M+Na-2H]- 1096.5912 324.0
[M]+ 1075.6160 322.7
[M]- 1075.6170 322.7
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.