CID 155802179

Aeruginozamide aeg657

Structural Information

Molecular Formula
C36H43N5O5S
SMILES
CC(C)(C=C)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)N4CCCC4C5=NC(=CS5)C(=O)O
InChI
InChI=1S/C36H43N5O5S/c1-4-36(2,3)39-26(21-24-13-7-5-8-14-24)31(42)37-27(22-25-15-9-6-10-16-25)33(43)41-20-12-18-30(41)34(44)40-19-11-17-29(40)32-38-28(23-47-32)35(45)46/h4-10,13-16,23,26-27,29-30,39H,1,11-12,17-22H2,2-3H3,(H,37,42)(H,45,46)
InChIKey
LPWPMGUNOGYLFZ-UHFFFAOYSA-N
Compound name
2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.29846 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.30574 249.4
[M+Na]+ 680.28768 244.4
[M-H]- 656.29118 259.5
[M+NH4]+ 675.33228 248.5
[M+K]+ 696.26162 242.1
[M+H-H2O]+ 640.29572 241.3
[M+HCOO]- 702.29666 254.0
[M+CH3COO]- 716.31231 267.6
[M+Na-2H]- 678.27313 238.3
[M]+ 657.29791 247.5
[M]- 657.29901 247.5
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.