CID 11788080

Pseudoalterobactin b

Structural Information

Molecular Formula
C41H63N13O21S
SMILES
C1CCNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(C1)NC(=O)C(C(C(=O)O)O)NC(=O)C(CC(=O)N)NC(=O)CC(C(CCCCNC(=O)C2=C(C(=C(C=C2)S(=O)(=O)O)O)O)N)O)CCCN=C(N)N)C(C(=O)O)O
InChI
InChI=1S/C41H63N13O21S/c42-18(6-1-3-12-47-33(63)17-9-10-23(76(73,74)75)30(60)29(17)59)22(55)15-25(57)50-21(14-24(43)56)36(66)54-28(32(62)40(71)72)38(68)52-19-7-2-4-11-46-26(58)16-49-37(67)27(31(61)39(69)70)53-35(65)20(51-34(19)64)8-5-13-48-41(44)45/h9-10,18-22,27-28,31-32,55,59-62H,1-8,11-16,42H2,(H2,43,56)(H,46,58)(H,47,63)(H,49,67)(H,50,57)(H,51,64)(H,52,68)(H,53,65)(H,54,66)(H,69,70)(H,71,72)(H4,44,45,48)(H,73,74,75)
InChIKey
FMENUGFMERBZKJ-UHFFFAOYSA-N
Compound name
3-[[4-amino-2-[[4-amino-8-[(2,3-dihydroxy-4-sulfobenzoyl)amino]-3-hydroxyoctanoyl]amino]-4-oxobutanoyl]amino]-4-[[6-[carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

1105.3982 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.4055 296.2
[M+Na]+ 1128.3874 305.9
[M+NH4]+ 1123.4320 306.7
[M+K]+ 1144.3614 298.1
[M-H]- 1104.3909 301.0
[M+Na-2H]- 1126.3729 326.1
[M]+ 1105.3977 305.7
[M]- 1105.3987 305.7
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

patents stripe