CID 15955402

(3s)-2-[(2s)-3,3-dimethyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-n-[1-[2-[[(1s)-1-methyl-2-phenyl-ethyl]amino]-2-oxo-acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C39H55N7O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)CC1=CC=CC=C1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C39H55N7O6/c1-8-13-28(32(47)37(51)42-24(4)20-25-14-10-9-11-15-25)43-36(50)31-27-17-12-16-26(27)22-46(31)38(52)33(39(5,6)7)45-35(49)30(23(2)3)44-34(48)29-21-40-18-19-41-29/h9-11,14-15,18-19,21,23-24,26-28,30-31,33H,8,12-13,16-17,20,22H2,1-7H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t24-,26?,27?,28?,30-,31-,33+/m0/s1
InChIKey
IKRRBRFDYADFEU-FEVWUGBKSA-N
Compound name
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-N-[1,2-dioxo-1-[[(2S)-1-phenylpropan-2-yl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

717.4214 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.42868 261.2
[M+Na]+ 740.41062 258.4
[M-H]- 716.41412 256.8
[M+NH4]+ 735.45522 258.1
[M+K]+ 756.38456 253.8
[M+H-H2O]+ 700.41866 252.7
[M+HCOO]- 762.41960 259.0
[M+CH3COO]- 776.43525 292.8
[M+Na-2H]- 738.39607 273.8
[M]+ 717.42085 291.9
[M]- 717.42195 291.9
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.