CID 139589218

Tsushimycin

Structural Information

Molecular Formula
C60H93N13O21
SMILES
CC1[C@@H](C(=O)N2CCCC[C@H]2C(=O)NC(C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NC(=O)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)[C@@H](C)N)CC(=O)O)CC(=O)O)C(C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C/C=C/CCCCCCCC(C)C
InChI
InChI=1S/C60H93N13O21/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(74)64-37(27-46(82)83)53(86)71-50-34(7)63-54(87)39-21-18-24-73(39)58(91)47(31(3)4)69-57(90)49(33(6)61)67-41(75)28-42(76)68-52(85)36(26-45(80)81)65-43(77)29-62-51(84)35(25-44(78)79)66-56(89)48(32(5)60(93)94)70-55(88)38-20-16-17-23-72(38)59(50)92/h13,15,30-39,47-50H,8-12,14,16-29,61H2,1-7H3,(H,62,84)(H,63,87)(H,64,74)(H,65,77)(H,66,89)(H,67,75)(H,69,90)(H,70,88)(H,71,86)(H,78,79)(H,80,81)(H,82,83)(H,93,94)(H,68,76,85)/b15-13+/t32?,33-,34?,35+,36+,37+,38+,39+,47+,48?,49+,50+/m1/s1
InChIKey
UYDPPDOTOCWOBT-DIKMMNQVSA-N
Compound name
(3S)-4-[[(3S,7S,13S,16S,23S,29S,35S)-16-[(1R)-1-aminoethyl]-32-(1-carboxyethyl)-23,29-bis(carboxymethyl)-4-methyl-2,6,12,15,18,20,22,25,28,31,34-undecaoxo-13-propan-2-yl-1,5,11,14,17,21,24,27,30,33-decazatricyclo[33.4.0.07,11]nonatriacontan-3-yl]amino]-3-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

1331.6609 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1332.6682 326.3
[M+Na]+ 1354.6501 318.5
[M-H]- 1330.6536 316.6
[M+NH4]+ 1349.6947 318.8
[M+K]+ 1370.6241 300.8
[M+H-H2O]+ 1314.6582 291.1
[M+HCOO]- 1376.6591 318.1
[M+CH3COO]- 1390.6748 319.5
[M+Na-2H]- 1352.6356 331.1
[M]+ 1331.6604 319.6
[M]- 1331.6614 319.6
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.