CID 11434714

Pseudoalterobactin a

Structural Information

Molecular Formula
C41H63N11O21S
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)CCCCN)C(C(=O)O)O
InChI
InChI=1S/C41H63N11O21S/c42-12-4-1-8-21-36(63)51-28(32(59)40(67)68)38(65)47-17-27(56)45-13-6-3-9-20(35(62)49-21)50-39(66)29(33(60)41(69)70)52-37(64)22(15-25(44)54)48-26(55)16-23(53)19(43)7-2-5-14-46-34(61)18-10-11-24(74(71,72)73)31(58)30(18)57/h10-11,19-23,28-29,32-33,53,57-60H,1-9,12-17,42-43H2,(H2,44,54)(H,45,56)(H,46,61)(H,47,65)(H,48,55)(H,49,62)(H,50,66)(H,51,63)(H,52,64)(H,67,68)(H,69,70)(H,71,72,73)
InChIKey
ULYRNACUAOJJBY-UHFFFAOYSA-N
Compound name
3-[[4-amino-2-[[4-amino-8-[(2,3-dihydroxy-4-sulfobenzoyl)amino]-3-hydroxyoctanoyl]amino]-4-oxobutanoyl]amino]-4-[[9-(4-aminobutyl)-6-[carboxy(hydroxy)methyl]-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

56
Patents

1077.3921 Da
Monoisotopic Mass

-10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1078.3994 296.1
[M+Na]+ 1100.3813 288.5
[M-H]- 1076.3848 294.9
[M+NH4]+ 1095.4259 292.4
[M+K]+ 1116.3553 279.6
[M+H-H2O]+ 1060.3894 264.9
[M+HCOO]- 1122.3903 292.1
[M+CH3COO]- 1136.4060 294.0
[M+Na-2H]- 1098.3668 323.1
[M]+ 1077.3916 301.5
[M]- 1077.3926 301.5
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

patents stripe