CID 71471223

Aprutumab ixadotin

Structural Information

Molecular Formula
C57H95N9O11
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N4CCCCO4)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)CCCCCC(=O)NCCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C57H95N9O11/c1-12-38(6)51(64(9)56(72)49(36(2)3)62-54(70)50(37(4)5)63(8)29-19-13-14-27-47(67)59-28-18-17-24-42(58)57(73)74)46(75-10)34-48(68)65-30-22-26-45(65)52(76-11)39(7)53(69)61-44(55(71)66-31-20-21-32-77-66)33-40-35-60-43-25-16-15-23-41(40)43/h15-16,23,25,35-39,42,44-46,49-52,60H,12-14,17-22,24,26-34,58H2,1-11H3,(H,59,67)(H,61,69)(H,62,70)(H,73,74)/t38-,39+,42-,44-,45-,46+,49-,50-,51-,52+/m0/s1
InChIKey
RCSZIBSPHRZNRQ-BTZXMIIFSA-N
Compound name
(2S)-2-amino-6-[6-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

214
Patents

1081.7151 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.7224 329.6
[M+Na]+ 1104.7043 325.8
[M-H]- 1080.7078 336.1
[M+NH4]+ 1099.7489 331.7
[M+K]+ 1120.6783 322.3
[M+H-H2O]+ 1064.7124 305.0
[M+HCOO]- 1126.7133 330.6
[M+CH3COO]- 1140.7290 331.7
[M+Na-2H]- 1102.6898 359.2
[M]+ 1081.7146 373.7
[M]- 1081.7156 373.7
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.