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

31
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

patents stripe