CID 146683925

Aeruginosin 602

Structural Information

Molecular Formula
C30H46N6O7
SMILES
CC(C)C[C@H](C(=O)N1[C@H](C[C@H]2[C@@H]1CC(CC2)O)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O
InChI
InChI=1S/C30H46N6O7/c1-17(2)12-23(35-28(42)26(40)13-18-5-8-21(38)9-6-18)29(43)36-24-15-22(39)10-7-19(24)14-25(36)27(41)34-20(16-37)4-3-11-33-30(31)32/h5-6,8-9,16-17,19-20,22-26,38-40H,3-4,7,10-15H2,1-2H3,(H,34,41)(H,35,42)(H4,31,32,33)/t19-,20?,22?,23+,24-,25+,26+/m0/s1
InChIKey
TWDUPWHWAGIVAS-JZFUDOPHSA-N
Compound name
(2R,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.3428 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.35008 240.5
[M+Na]+ 625.33202 241.5
[M-H]- 601.33552 239.5
[M+NH4]+ 620.37662 242.3
[M+K]+ 641.30596 241.1
[M+H-H2O]+ 585.34006 220.6
[M+HCOO]- 647.34100 243.7
[M+CH3COO]- 661.35665 274.5
[M+Na-2H]- 623.31747 267.3
[M]+ 602.34225 268.5
[M]- 602.34335 268.5
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.