CID 155801657

Dtxsid501046709

Structural Information

Molecular Formula
C56H75N9O17
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@@H](C)O)O)CC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=C(C=C5)O)O)C
InChI
InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/t28-,29?,30+,31-,37?,38-,39-,40-,41?,43+,44-,45?,46-,47-/m0/s1
InChIKey
BIEZHRIRLVWXFT-FGEPEWBASA-N
Compound name
N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[3-hydroxy-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1145.5281 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1146.5354 328.9
[M+Na]+ 1168.5173 327.8
[M-H]- 1144.5208 326.2
[M+NH4]+ 1163.5619 327.1
[M+K]+ 1184.4913 310.1
[M+H-H2O]+ 1128.5254 298.4
[M+HCOO]- 1190.5263 326.5
[M+CH3COO]- 1204.5420 327.9
[M+Na-2H]- 1166.5028 350.1
[M]+ 1145.5276 348.0
[M]- 1145.5286 348.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.