CID 44195319

Pretubulysin

Structural Information

Molecular Formula
C36H55N5O5S
SMILES
CC[C@H](C)[C@@H](C(=O)N(C)[C@H](CCC1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)C(C)C)NC(=O)[C@H]3CCCCN3C
InChI
InChI=1S/C36H55N5O5S/c1-8-24(4)32(39-34(43)30-16-12-13-19-40(30)6)35(44)41(7)29(23(2)3)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46)21-26-14-10-9-11-15-26/h9-11,14-15,22-25,27,29-30,32H,8,12-13,16-21H2,1-7H3,(H,37,42)(H,39,43)(H,45,46)/t24-,25-,27+,29+,30+,32-/m0/s1
InChIKey
IUQKJKPHUBJDJV-UMNBWOBWSA-N
Compound name
(2S,4R)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

218
Patents

669.3924 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.39968 259.2
[M+Na]+ 692.38162 250.2
[M-H]- 668.38512 262.6
[M+NH4]+ 687.42622 255.8
[M+K]+ 708.35556 250.5
[M+H-H2O]+ 652.38966 249.6
[M+HCOO]- 714.39060 260.6
[M+CH3COO]- 728.40625 283.1
[M+Na-2H]- 690.36707 245.0
[M]+ 669.39185 260.1
[M]- 669.39295 260.1
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