CID 9812632

Cemadotin hydrochloride

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
1
Annotation Hits

15
References

11373
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

literature stripe

Patent stripe

patents stripe