CID 155802343

[(2r)-3-[[(2r)-1-[[(2s,5s,8s,11s,12s,15s,18s,21r)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-[(2s)-butan-2-yl]-2-[(2r)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

Structural Information

Molecular Formula
C46H73BrN8O16S
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(=C(C=C3)OC)Br)C)[C@H](C)CC)O)CCCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](COS(=O)(=O)O)O)C
InChI
InChI=1S/C46H73BrN8O16S/c1-10-24(5)36-46(65)71-26(7)37(53-42(61)35(23(3)4)51-41(60)32(56)22-70-72(66,67)68)43(62)49-29(14-12-13-19-48)39(58)50-30-16-18-34(57)55(44(30)63)38(25(6)11-2)45(64)54(8)31(40(59)52-36)21-27-15-17-33(69-9)28(47)20-27/h15,17,20,23-26,29-32,34-38,56-57H,10-14,16,18-19,21-22,48H2,1-9H3,(H,49,62)(H,50,58)(H,51,60)(H,52,59)(H,53,61)(H,66,67,68)/t24-,25+,26-,29-,30-,31-,32+,34+,35+,36-,37-,38-/m0/s1
InChIKey
TYBGMNWFFZOLIN-VKMBJKMZSA-N
Compound name
[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1104.4049 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1105.4122 315.1
[M+Na]+ 1127.3941 315.3
[M-H]- 1103.3976 309.7
[M+NH4]+ 1122.4387 312.9
[M+K]+ 1143.3681 295.6
[M+H-H2O]+ 1087.4022 290.9
[M+HCOO]- 1149.4031 312.9
[M+CH3COO]- 1163.4188 314.7
[M+Na-2H]- 1125.3796 330.8
[M]+ 1104.4044 327.3
[M]- 1104.4054 327.3
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.