CID 3002088

N-((25s,11r,20r,21r)-6-{(1s,2s)-2-[3-(azadiazomvinyl)-4-hydroxyphenyl]-1,2-dihydroxyethyl}-1,4,7,13,16,22-hexaaza-3-(2-carbamoyl-1-hydroxyethyl)-11,20,21,25-tetrahydroxy-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
C50H79N11O17
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=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]([C@H](C4=CC(=C(C=C4)O)N=[N+]=[N-])O)O)[C@H](CC(=O)N)O)O)O)O
InChI
InChI=1S/C50H79N11O17/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-37(69)53-30-21-35(67)46(74)57-48(76)41-33(65)16-17-60(41)50(78)39(34(66)22-36(51)68)55-47(75)40(43(71)42(70)27-14-15-32(64)29(19-27)58-59-52)56-45(73)31-20-28(63)23-61(31)49(77)38(26(4)62)54-44(30)72/h14-15,19,24-26,28,30-31,33-35,38-43,46,62-67,70-71,74H,5-13,16-18,20-23H2,1-4H3,(H2,51,68)(H,53,69)(H,54,72)(H,55,75)(H,56,73)(H,57,76)/t24?,25?,26-,28+,30?,31-,33-,34-,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1
InChIKey
XSLNADGNECLEOY-KNABUWEYSA-N
Compound name
N-[(3S,6S,9S,11R,15S,20R,21R,24S,25S)-3-[(1S)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-2-(3-azido-4-hydroxyphenyl)-1,2-dihydroxyethyl]-11,20,21,25-tetrahydroxy-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

1105.5656 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.5729 311.2
[M+Na]+ 1128.5548 308.7
[M-H]- 1104.5583 306.3
[M+NH4]+ 1123.5994 309.0
[M+K]+ 1144.5288 301.0
[M+H-H2O]+ 1088.5629 282.3
[M+HCOO]- 1150.5638 308.5
[M+CH3COO]- 1164.5795 310.2
[M+Na-2H]- 1126.5403 330.9
[M]+ 1105.5651 328.2
[M]- 1105.5661 328.2
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.