CID 451417

Thymopentin

Structural Information

Molecular Formula
C30H49N9O9
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1
InChIKey
PSWFFKRAVBDQEG-YGQNSOCVSA-N
Compound name
(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

475
References

9320
Patents

679.3653 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.37258 254.9
[M+Na]+ 702.35452 251.8
[M-H]- 678.35802 257.4
[M+NH4]+ 697.39912 256.8
[M+K]+ 718.32846 252.2
[M+H-H2O]+ 662.36256 234.0
[M+HCOO]- 724.36350 257.5
[M+CH3COO]- 738.37915 298.7
[M+Na-2H]- 700.33997 295.3
[M]+ 679.36475 291.3
[M]- 679.36585 291.3
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