CID 9812632

Cemadotin

Structural Information

Molecular Formula
C35H56N6O5
SMILES
CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N(C)C
InChI
InChI=1S/C35H56N6O5/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43)/t26-,27-,28-,29-,30-/m0/s1
InChIKey
XSAKVDNHFRWJKS-IIZANFQQSA-N
Compound name
(2S)-N-benzyl-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

11390
Patents

640.4312 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.43848 254.4
[M+Na]+ 663.42042 245.2
[M-H]- 639.42392 261.8
[M+NH4]+ 658.46502 254.8
[M+K]+ 679.39436 249.4
[M+H-H2O]+ 623.42846 245.5
[M+HCOO]- 685.42940 263.2
[M+CH3COO]- 699.44505 286.2
[M+Na-2H]- 661.40587 237.3
[M]+ 640.43065 253.1
[M]- 640.43175 253.1
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.