PubChemLite - Taltobulin (C27H43N3O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	474.33263	216.4
[M+Na]+	496.31457	213.3
[M-H]-	472.31807	217.8
[M+NH4]+	491.35917	218.9
[M+K]+	512.28851	214.6
[M+H-H2O]+	456.32261	209.3
[M+HCOO]-	518.32355	201.3
[M+CH3COO]-	532.33920	250.7
[M+Na-2H]-	494.30002	209.2
[M]+	473.32480	216.7
[M]-	473.32590	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.33263

216.4

[M+Na]+

496.31457

213.3

[M-H]-

472.31807

217.8

[M+NH4]+

491.35917

218.9

[M+K]+

512.28851

214.6

[M+H-H2O]+

456.32261

209.3

[M+HCOO]-

518.32355

201.3

[M+CH3COO]-

532.33920

250.7

[M+Na-2H]-

494.30002

209.2

[M]+

473.32480

216.7

[M]-

473.32590

216.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Taltobulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe