CID 123883

Tak-044

Structural Information

Molecular Formula
C45H53N9O11S
SMILES
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)C2=CC=CS2)CC(=O)O)CC(=O)N3CCN(CC3)C4=CC=CC=C4)CC(=O)O)CC5=CNC6=CC=CC=C65
InChI
InChI=1S/C45H53N9O11S/c1-25(2)19-30-40(60)47-31(20-26-24-46-29-12-7-6-11-28(26)29)41(61)49-33(22-37(56)57)43(63)48-32(21-36(55)54-16-14-53(15-17-54)27-9-4-3-5-10-27)42(62)50-34(23-38(58)59)44(64)52-39(45(65)51-30)35-13-8-18-66-35/h3-13,18,24-25,30-34,39,46H,14-17,19-23H2,1-2H3,(H,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,65)(H,52,64)(H,56,57)(H,58,59)/t30-,31+,32-,33+,34-,39+/m0/s1
InChIKey
HAHANBGRLRTDGL-HKJVWEGHSA-N
Compound name
2-[(2R,5S,8S,11S,14S,17R)-8-(carboxymethyl)-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-11-thiophen-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

106
References

197
Patents

927.3585 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 928.36578 265.6
[M+Na]+ 950.34772 272.0
[M-H]- 926.35122 255.3
[M+NH4]+ 945.39232 263.9
[M+K]+ 966.32166 252.7
[M+H-H2O]+ 910.35576 235.3
[M+HCOO]- 972.35670 264.8
[M+CH3COO]- 986.37235 267.7
[M+Na-2H]- 948.33317 258.3
[M]+ 927.35795 281.7
[M]- 927.35905 281.7
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

patents stripe