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

509
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

literature stripe

Patent stripe

patents stripe