CID 9895066

Tasidotin

Structural Information

Molecular Formula
C32H58N6O5
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)NC(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C
InChI
InChI=1S/C32H58N6O5/c1-19(2)24(33-28(40)25(20(3)4)35(10)11)30(42)36(12)26(21(5)6)31(43)38-18-14-16-23(38)29(41)37-17-13-15-22(37)27(39)34-32(7,8)9/h19-26H,13-18H2,1-12H3,(H,33,40)(H,34,39)/t22-,23-,24-,25-,26-/m0/s1
InChIKey
QMCOCIWNMHBIIA-LROMGURASA-N
Compound name
(2S)-N-tert-butyl-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
3
Annotation Hits

10
References

5428
Patents

606.4469 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.45418 240.8
[M+Na]+ 629.43612 266.6
[M-H]- 605.43962 260.2
[M+NH4]+ 624.48072 265.9
[M+K]+ 645.41006 243.1
[M+H-H2O]+ 589.44416 238.8
[M+HCOO]- 651.44510 231.7
[M+CH3COO]- 665.46075 281.3
[M+Na-2H]- 627.42157 229.4
[M]+ 606.44635 239.0
[M]- 606.44745 239.0
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