CID 146684794

Aeruginosin 892

Structural Information

Molecular Formula
C43H68N6O14
SMILES
CCCCCCCC(=O)OC1CC2CC(N(C2CC1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)O)C(=O)NCCCCN=C(N)N
InChI
InChI=1S/C43H68N6O14/c1-4-5-6-7-8-11-33(52)61-31-21-25-20-29(38(56)46-16-9-10-17-47-43(44)45)49(28(25)22-32(31)62-42-36(55)34(53)35(54)37(63-42)41(59)60)40(58)27(18-23(2)3)48-39(57)30(51)19-24-12-14-26(50)15-13-24/h12-15,23,25,27-32,34-37,42,50-51,53-55H,4-11,16-22H2,1-3H3,(H,46,56)(H,48,57)(H,59,60)(H4,44,45,47)
InChIKey
MBKDOQVHLHHSHA-UHFFFAOYSA-N
Compound name
6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-5-octanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.4794 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.48668 293.7
[M+Na]+ 915.46862 291.0
[M-H]- 891.47212 293.8
[M+NH4]+ 910.51322 294.3
[M+K]+ 931.44256 291.7
[M+H-H2O]+ 875.47666 274.9
[M+HCOO]- 937.47760 294.4
[M+CH3COO]- 951.49325 296.8
[M+Na-2H]- 913.45407 323.8
[M]+ 892.47885 314.7
[M]- 892.47995 314.7
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.