CID 90478641

Telomycin

Structural Information

Molecular Formula
C59H77N13O19
SMILES
C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2CC[C@@H]([C@H]2C(=O)NC(=CC3=CNC4=CC=CC=C43)C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CC[C@H]([C@H]5C(=O)O1)O)[C@H](C(C)C)O)C(C)C6=CNC7=CC=CC=C76)O)C)[C@H](C)O)NC(=O)[C@H](CO)NC(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C59H77N13O19/c1-25(2)49(79)46-57(87)72-18-16-40(76)48(72)59(90)91-29(6)45(69-52(82)38(24-73)65-41(77)20-34(60)58(88)89)55(85)68-44(28(5)74)54(84)64-27(4)50(80)63-23-42(78)71-17-15-39(75)47(71)56(86)66-37(19-30-21-61-35-13-9-7-11-31(30)35)51(81)67-43(53(83)70-46)26(3)33-22-62-36-14-10-8-12-32(33)36/h7-14,19,21-22,25-29,34,38-40,43-49,61-62,73-76,79H,15-18,20,23-24,60H2,1-6H3,(H,63,80)(H,64,84)(H,65,77)(H,66,86)(H,67,81)(H,68,85)(H,69,82)(H,70,83)(H,88,89)/t26?,27-,28-,29+,34-,38-,39-,40+,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKey
FJEKCPBQVANMTA-GRZFNQFESA-N
Compound name
(2S)-2-amino-4-[[(2S)-1-[[(3S,6S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1S)-1-hydroxyethyl]-3-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

1271.5459 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1272.5532 299.5
[M+Na]+ 1294.5351 300.1
[M-H]- 1270.5386 293.7
[M+NH4]+ 1289.5797 297.2
[M+K]+ 1310.5091 292.6
[M+H-H2O]+ 1254.5432 269.9
[M+HCOO]- 1316.5441 296.7
[M+CH3COO]- 1330.5598 298.3
[M+Na-2H]- 1292.5206 298.7
[M]+ 1271.5454 310.9
[M]- 1271.5464 310.9
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.