CID 155802325

Aeruginosamide 639

Structural Information

Molecular Formula
C33H45N5O6S
SMILES
CC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C3=NC(=CS3)C(=O)OC)NC(=O)C(CC4=CC=C(C=C4)O)NC(C)(C)C=C
InChI
InChI=1S/C33H45N5O6S/c1-7-33(4,5)36-23(18-21-12-14-22(39)15-13-21)28(40)35-27(20(2)3)31(42)38-17-9-11-26(38)30(41)37-16-8-10-25(37)29-34-24(19-45-29)32(43)44-6/h7,12-15,19-20,23,25-27,36,39H,1,8-11,16-18H2,2-6H3,(H,35,40)
InChIKey
SGQDBLJQURGTKN-UHFFFAOYSA-N
Compound name
methyl 2-[1-[1-[2-[[3-(4-hydroxyphenyl)-2-(2-methylbut-3-en-2-ylamino)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.3091 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.31638 248.7
[M+Na]+ 662.29832 244.1
[M-H]- 638.30182 256.2
[M+NH4]+ 657.34292 249.3
[M+K]+ 678.27226 243.8
[M+H-H2O]+ 622.30636 242.1
[M+HCOO]- 684.30730 252.1
[M+CH3COO]- 698.32295 266.8
[M+Na-2H]- 660.28377 235.9
[M]+ 639.30855 249.4
[M]- 639.30965 249.4
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.