CID 5279971

Eremomycin aglycone hexapeptide, 26-[(perhydroisoquinolin-1-yl amino)cabonyl]-

Structural Information

Molecular Formula
C55H55ClN8O15
SMILES
C1CCC2C(C1)CCNC2C(=O)[C@@H]3C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@@H]6C(=O)N[C@@H]([C@@H](C7=CC=C(C=C7)OC8=C(C9=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O9)C=C1)Cl)O)N)CC(=O)N)O)O)C(=O)N3)O
InChI
InChI=1S/C55H55ClN8O15/c56-32-16-25-8-12-36(32)79-38-18-26-17-37(49(38)71)78-28-9-5-23(6-10-28)48(70)46-55(77)63-45(50(72)44-29-4-2-1-3-22(29)13-14-59-44)31-19-27(65)20-35(67)40(31)30-15-24(7-11-34(30)66)42(53(75)64-46)62-54(76)43(26)61-51(73)33(21-39(57)68)60-52(74)41(58)47(25)69/h5-12,15-20,22,29,33,41-48,59,65-67,69-71H,1-4,13-14,21,58H2,(H2,57,68)(H,60,74)(H,61,73)(H,62,76)(H,63,77)(H,64,75)/t22?,29?,33-,41+,42+,43+,44?,45-,46-,47+,48+/m0/s1
InChIKey
DUXYOPIBUDDMHQ-UZVFJYJBSA-N
Compound name
2-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carbonyl)-19-amino-15-chloro-2,18,32,35,37,48-hexahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-22-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1102.3475 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1103.3548 295.6
[M+Na]+ 1125.3367 306.5
[M-H]- 1101.3402 290.9
[M+NH4]+ 1120.3813 297.1
[M+K]+ 1141.3107 288.6
[M+H-H2O]+ 1085.3448 283.4
[M+HCOO]- 1147.3457 297.6
[M+CH3COO]- 1161.3614 298.8
[M+Na-2H]- 1123.3222 296.6
[M]+ 1102.3470 307.8
[M]- 1102.3480 307.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.