CID 6918637

Taltobulin

Structural Information

Molecular Formula
C27H43N3O4
SMILES
CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C1=CC=CC=C1)NC
InChI
InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21-,22-/m1/s1
InChIKey
CNTMOLDWXSVYKD-PSRNMDMQSA-N
Compound name
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

3098
Patents

473.32535 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.33263 214.4
[M+Na]+ 496.31457 215.3
[M+NH4]+ 491.35917 228.4
[M+K]+ 512.28851 223.7
[M-H]- 472.31807 225.5
[M+Na-2H]- 494.30002 212.9
[M]+ 473.32480 212.9
[M]- 473.32590 212.9
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