CID 3009736

(2s)-2-[[3-[[(3s,3as,6ar)-2-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1h-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-pentanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C37H47N7O8
SMILES
CCC(C(=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2[C@H]3CC=C[C@H]3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C37H47N7O8/c1-6-25(31(45)35(49)41-26(37(51)52)17-22-11-8-7-9-12-22)40-34(48)30-24-14-10-13-23(24)19-44(30)36(50)29(21(4)5)43-33(47)28(20(2)3)42-32(46)27-18-38-15-16-39-27/h7-13,15-16,18,20-21,23-26,28-30H,6,14,17,19H2,1-5H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t23-,24-,25?,26-,28-,29-,30-/m0/s1
InChIKey
XCCDVOLKJDVLAO-UYSZQTILSA-N
Compound name
(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxopentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

717.34863 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.35591 253.0
[M+Na]+ 740.33785 254.8
[M-H]- 716.34135 255.8
[M+NH4]+ 735.38245 256.0
[M+K]+ 756.31179 250.4
[M+H-H2O]+ 700.34589 229.8
[M+HCOO]- 762.34683 256.8
[M+CH3COO]- 776.36248 291.0
[M+Na-2H]- 738.32330 272.5
[M]+ 717.34808 292.5
[M]- 717.34918 292.5
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.