CID 10840603

Methyl 2-[(2s)-1-[(2s)-2-[[(2s,3s)-2-[bis(3-methylbut-2-enyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

Structural Information

Molecular Formula
C30H48N4O4S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C2=NC(=CS2)C(=O)OC)N(CC=C(C)C)CC=C(C)C
InChI
InChI=1S/C30H48N4O4S/c1-10-22(8)26(33(16-13-19(2)3)17-14-20(4)5)27(35)32-25(21(6)7)29(36)34-15-11-12-24(34)28-31-23(18-39-28)30(37)38-9/h13-14,18,21-22,24-26H,10-12,15-17H2,1-9H3,(H,32,35)/t22-,24-,25-,26-/m0/s1
InChIKey
QGQGLBPVZHTZGT-GKXKVECMSA-N
Compound name
methyl 2-[(2S)-1-[(2S)-2-[[(2S,3S)-2-[bis(3-methylbut-2-enyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.3396 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.34688 243.8
[M+Na]+ 583.32882 240.1
[M-H]- 559.33232 247.5
[M+NH4]+ 578.37342 249.1
[M+K]+ 599.30276 239.5
[M+H-H2O]+ 543.33686 235.8
[M+HCOO]- 605.33780 249.4
[M+CH3COO]- 619.35345 261.7
[M+Na-2H]- 581.31427 227.1
[M]+ 560.33905 248.2
[M]- 560.34015 248.2
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

No patent data available for this compound.