CID 155818824

Primary fdcc(1-)

Structural Information

Molecular Formula
C34H40N4O7
SMILES
CCC1=C(C(=O)NC1CC2=C(C3=C(N2)/C(=C\4/[C@H]([C@@H](C(=N4)CC5C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)/[C@H](C3=O)C(=O)OC)C)C
InChI
InChI=1S/C34H40N4O7/c1-8-18-16(5)32(42)38-24(18)13-23-17(6)26-30(36-23)27(28(31(26)41)34(44)45-7)29-20(10-11-25(39)40)15(4)21(35-29)12-22-14(3)19(9-2)33(43)37-22/h9,15,20,22,24,28,36H,2,8,10-13H2,1,3-7H3,(H,37,43)(H,38,42)(H,39,40)/b29-27-/t15-,20-,22?,24?,28+/m0/s1
InChIKey
UNBPOXUZLVARJD-JMXLDNMHSA-N
Compound name
3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.2897 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.29698 250.5
[M+Na]+ 639.27892 254.4
[M+NH4]+ 634.32352 249.3
[M+K]+ 655.25286 262.3
[M-H]- 615.28242 249.1
[M+Na-2H]- 637.26437 244.5
[M]+ 616.28915 249.7
[M]- 616.29025 249.7
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

No patent data available for this compound.