CID 11456849

Schembl8279647

Structural Information

Molecular Formula
C34H54N6O7S2
SMILES
CC(C)(C)[C@@H](CN(C)S(=O)(=O)C1=CC=CS1)NC(=O)N[C@H](C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)NC(CC4CCC4)C(=O)C(=O)N)C(C)(C)C
InChI
InChI=1S/C34H54N6O7S2/c1-33(2,3)24(19-39(7)49(46,47)25-15-10-16-48-25)37-32(45)38-28(34(4,5)6)31(44)40-18-21-13-9-14-22(21)26(40)30(43)36-23(27(41)29(35)42)17-20-11-8-12-20/h10,15-16,20-24,26,28H,8-9,11-14,17-19H2,1-7H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t21-,22-,23?,24+,26-,28+/m0/s1
InChIKey
RFWXEDRTENGASU-QUSXMOHQSA-N
Compound name
(3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

722.34955 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.35683 250.4
[M+Na]+ 745.33877 257.3
[M-H]- 721.34227 255.6
[M+NH4]+ 740.38337 255.7
[M+K]+ 761.31271 256.6
[M+H-H2O]+ 705.34681 231.8
[M+HCOO]- 767.34775 256.6
[M+CH3COO]- 781.36340 287.8
[M+Na-2H]- 743.32422 270.2
[M]+ 722.34900 287.1
[M]- 722.35010 287.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe