CID 135659045

Methanobactin

Structural Information

Molecular Formula
C44H58N12O16S5
SMILES
CC(C)OC(=O)C1=NC(=C(N1)O)SC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=S)C3=C(N=C(N3)C4CCCN4C(=O)[C@@H](NC2=O)CC5=CC=C(C=C5)O)O)CO)C(=O)N[C@@H](CCSC)C(=O)O
InChI
InChI=1S/C44H58N12O16S5/c1-19(2)72-43(70)32-54-38(66)40(55-32)77-44(71)45-14-29(60)46-24(15-57)33(61)49-27-18-76-75-17-26(35(63)47-22(42(68)69)10-12-74-3)50-34(62)25(16-58)51-39(73)30-37(65)53-31(52-30)28-5-4-11-56(28)41(67)23(48-36(27)64)13-20-6-8-21(59)9-7-20/h6-9,19,22-28,57-59,65-66H,4-5,10-18H2,1-3H3,(H,45,71)(H,46,60)(H,47,63)(H,48,64)(H,49,61)(H,50,62)(H,51,73)(H,52,53)(H,54,55)(H,68,69)/t22-,23-,24-,25-,26-,27-,28?/m0/s1
InChIKey
XOADWJQVJWCREC-DZHAIUNBSA-N
Compound name
(2S)-2-[[(8S,11R,16R,19S)-23-hydroxy-11-[[(2S)-3-hydroxy-2-[[2-[(5-hydroxy-2-propan-2-yloxycarbonyl-1H-imidazol-4-yl)sulfanylcarbonylamino]acetyl]amino]propanoyl]amino]-19-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-7,10,18-trioxo-21-sulfanylidene-13,14-dithia-6,9,17,20,24,25-hexazatricyclo[20.2.1.02,6]pentacosa-1(24),22-diene-16-carbonyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

86
References

0
Patents

1170.2698 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1171.2771 281.8
[M+Na]+ 1193.2590 290.2
[M-H]- 1169.2625 280.1
[M+NH4]+ 1188.3036 284.5
[M+K]+ 1209.2330 279.2
[M+H-H2O]+ 1153.2671 261.0
[M+HCOO]- 1215.2680 284.4
[M+CH3COO]- 1229.2837 286.2
[M+Na-2H]- 1191.2445 288.1
[M]+ 1170.2693 315.1
[M]- 1170.2703 315.1
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.