CID 11578563

Bdbm9685

Structural Information

Molecular Formula
C39H60N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@@H]2[C@H]3CC(C[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)C)(C)C
InChI
InChI=1S/C39H60N6O8/c1-11-15-27(31(47)34(49)40-20-28(46)42-29(35(50)44(9)10)24-16-13-12-14-17-24)41-33(48)30-26-19-39(7,8)18-25(26)21-45(30)36(51)32(38(4,5)6)43-37(52)53-22-23(2)3/h12-14,16-17,23,25-27,29-30,32H,11,15,18-22H2,1-10H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t25-,26-,27?,29-,30-,32+/m0/s1
InChIKey
PUQQQYPELOIWQD-DFGHWRBVSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.44727 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.45455 257.3
[M+Na]+ 763.43649 259.7
[M-H]- 739.43999 262.9
[M+NH4]+ 758.48109 261.2
[M+K]+ 779.41043 255.3
[M+H-H2O]+ 723.44453 236.6
[M+HCOO]- 785.44547 262.0
[M+CH3COO]- 799.46112 302.1
[M+Na-2H]- 761.42194 284.8
[M]+ 740.44672 294.0
[M]- 740.44782 294.0
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.