CID 129320509

(2s,3s,4s,5e)-4-(2-carboxyethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1h-pyrrol-2-yl]methyl]-3-methyl-4-oxo-3a,6a-dihydro-1h-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C33H42N4O6
SMILES
CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4C(N3)/C(=C/5\[C@H]([C@@H]([C@H](N5)C(=O)O)C)CCC(=O)O)/CC4=O)C
InChI
InChI=1S/C33H42N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,28-29,31,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/b30-21+/t15-,20-,25?,28?,29-,31?/m0/s1
InChIKey
VNJJVDXDLGZLDX-IYCYZSCJSA-N
Compound name
(2S,3S,4S,5E)-4-(2-carboxyethyl)-5-[2-[[5-[(3-ethenyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-4-oxo-3a,6a-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene]-3-methylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

590.3104 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.31768 245.9
[M+Na]+ 613.29962 248.2
[M-H]- 589.30312 250.7
[M+NH4]+ 608.34422 250.5
[M+K]+ 629.27356 241.6
[M+H-H2O]+ 573.30766 243.4
[M+HCOO]- 635.30860 249.2
[M+CH3COO]- 649.32425 254.1
[M+Na-2H]- 611.28507 223.5
[M]+ 590.30985 242.9
[M]- 590.31095 242.9
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

No patent data available for this compound.