CID 5279970

Eremomycin aglycone, 26-(perhydroisoquinolin-1-yl) carbonyl-

Structural Information

Molecular Formula
C62H68ClN9O16
SMILES
CC(C)C[C@H](C(=O)N[C@@H]1C(C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=CC=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)C9C1CCCCC1CCN9)O)Cl)O)NC
InChI
InChI=1S/C62H68ClN9O16/c1-26(2)18-38(65-3)57(81)71-52-54(78)30-11-15-42(37(63)20-30)88-44-22-31-21-43(55(44)79)87-33-12-8-28(9-13-33)53(77)51-62(86)70-50(56(80)49-34-7-5-4-6-27(34)16-17-66-49)36-23-32(73)24-41(75)46(36)35-19-29(10-14-40(35)74)47(59(83)72-51)69-60(84)48(31)68-58(82)39(25-45(64)76)67-61(52)85/h8-15,19-24,26-27,34,38-39,47-54,65-66,73-75,77-79H,4-7,16-18,25H2,1-3H3,(H2,64,76)(H,67,85)(H,68,82)(H,69,84)(H,70,86)(H,71,81)(H,72,83)/t27?,34?,38-,39+,47-,48-,49?,50+,51+,52-,53-,54?/m1/s1
InChIKey
CYTHCAONZUJLCI-FYSMLBPKSA-N
Compound name
(2R)-N-[(1S,2R,19R,22S,25R,28R,40S)-40-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carbonyl)-22-(2-amino-2-oxoethyl)-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-19-yl]-4-methyl-2-(methylamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1229.4473 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1230.4546 303.6
[M+Na]+ 1252.4365 314.0
[M-H]- 1228.4400 300.0
[M+NH4]+ 1247.4811 305.3
[M+K]+ 1268.4105 296.1
[M+H-H2O]+ 1212.4446 290.7
[M+HCOO]- 1274.4455 305.5
[M+CH3COO]- 1288.4612 306.5
[M+Na-2H]- 1250.4220 307.2
[M]+ 1229.4468 317.2
[M]- 1229.4478 317.2
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.