CID 16727505

Schembl13245661

Structural Information

Molecular Formula
C39H58N6O7
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=C(C(=C(N5)C)C)C(=O)C
InChI
InChI=1S/C39H58N6O7/c1-8-12-27(32(47)37(51)41-25-16-17-25)42-36(50)31-24-15-18-26(19-24)45(31)38(52)33(39(5,6)7)44-34(48)29(23-13-10-9-11-14-23)43-35(49)30-28(22(4)46)20(2)21(3)40-30/h23-27,29,31,33,40H,8-19H2,1-7H3,(H,41,51)(H,42,50)(H,43,49)(H,44,48)/t24-,26+,27-,29-,31-,33+/m0/s1
InChIKey
OZEJDDJNXONTTF-FFTHXDEISA-N
Compound name
(1R,3S,4S)-2-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

722.4367 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.44398 245.0
[M+Na]+ 745.42592 249.6
[M-H]- 721.42942 248.0
[M+NH4]+ 740.47052 248.4
[M+K]+ 761.39986 249.6
[M+H-H2O]+ 705.43396 222.4
[M+HCOO]- 767.43490 249.6
[M+CH3COO]- 781.45055 292.3
[M+Na-2H]- 743.41137 264.2
[M]+ 722.43615 272.9
[M]- 722.43725 272.9
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