CID 146684832

Spumigin 652

Structural Information

Molecular Formula
C33H44N6O8
SMILES
C[C@H]1CC(N(C1)C(=O)C(CCC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=C(C=C3)O)OC(=O)C)C(=O)NC(CCCN=C(N)N)C=O
InChI
InChI=1S/C33H44N6O8/c1-20-16-28(30(44)37-24(19-40)4-3-15-36-33(34)35)39(18-20)32(46)27(14-9-22-5-10-25(42)11-6-22)38-31(45)29(47-21(2)41)17-23-7-12-26(43)13-8-23/h5-8,10-13,19-20,24,27-29,42-43H,3-4,9,14-18H2,1-2H3,(H,37,44)(H,38,45)(H4,34,35,36)/t20-,24?,27?,28?,29?/m0/s1
InChIKey
RGNYKGKCLHZFNV-RUKLUMRPSA-N
Compound name
[1-[[1-[(4S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.3221 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.32938 251.2
[M+Na]+ 675.31132 253.9
[M-H]- 651.31482 252.3
[M+NH4]+ 670.35592 254.0
[M+K]+ 691.28526 250.4
[M+H-H2O]+ 635.31936 230.1
[M+HCOO]- 697.32030 255.0
[M+CH3COO]- 711.33595 282.8
[M+Na-2H]- 673.29677 278.0
[M]+ 652.32155 283.2
[M]- 652.32265 283.2
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.