CID 3002089

N-(6-{(1r)-2-[3-(azadiazomvinyl)-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
C50H79N11O15
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)N=[N+]=[N-])O)[C@H](CC(=O)N)O)O)O
InChI
InChI=1S/C50H79N11O15/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(70)54-33-21-30(63)24-53-48(74)44-36(66)16-17-60(44)50(76)43(38(68)23-39(51)69)57-47(73)42(37(67)20-29-14-15-35(65)32(19-29)58-59-52)56-46(72)34-22-31(64)25-61(34)49(75)41(28(4)62)55-45(33)71/h14-15,19,26-28,30-31,33-34,36-38,41-44,62-68H,5-13,16-18,20-25H2,1-4H3,(H2,51,69)(H,53,74)(H,54,70)(H,55,71)(H,56,72)(H,57,73)/t26?,27?,28-,30+,31+,33?,34-,36-,37+,38-,41-,42-,43-,44-/m0/s1
InChIKey
DISWHMWIYQNITF-BWIXXXRYSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1R)-2-(3-azido-4-hydroxyphenyl)-1-hydroxyethyl]-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

1073.5757 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.5830 310.2
[M+Na]+ 1096.5649 308.7
[M-H]- 1072.5684 304.4
[M+NH4]+ 1091.6095 308.2
[M+K]+ 1112.5389 300.1
[M+H-H2O]+ 1056.5730 281.1
[M+HCOO]- 1118.5739 307.8
[M+CH3COO]- 1132.5896 309.6
[M+Na-2H]- 1094.5504 328.8
[M]+ 1073.5752 329.5
[M]- 1073.5762 329.5
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.