CID 5276368

Chembl262396

Structural Information

Molecular Formula
C56H61Cl2N9O15
SMILES
C1=CC2=C(C=C1[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@@H]3C4=CC(=C(C(=C4)OC5=C(C=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)NC3=O)O)C(=O)NCCCCCCCCCCN)O)Cl)O)O2)CC(=O)N)N)O)Cl
InChI
InChI=1S/C56H61Cl2N9O15/c57-32-18-26-10-13-37(32)81-39-20-28-21-40(50(39)74)82-38-14-11-27(19-33(38)58)49(73)47-56(80)66-46(53(77)62-16-8-6-4-2-1-3-5-7-15-59)31-22-29(68)23-36(70)42(31)30-17-25(9-12-35(30)69)44(54(78)67-47)65-55(79)45(28)64-51(75)34(24-41(60)71)63-52(76)43(61)48(26)72/h9-14,17-23,34,43-49,68-70,72-74H,1-8,15-16,24,59,61H2,(H2,60,71)(H,62,77)(H,63,76)(H,64,75)(H,65,79)(H,66,80)(H,67,78)/t34-,43+,44+,45+,46-,47-,48+,49+/m0/s1
InChIKey
SWEDNRKNSYEWAV-FBJBJXBDSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-N-(10-aminodecyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1169.3665 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1170.3738 288.1
[M+Na]+ 1192.3557 299.0
[M-H]- 1168.3592 283.9
[M+NH4]+ 1187.4003 289.8
[M+K]+ 1208.3297 281.0
[M+H-H2O]+ 1152.3638 275.6
[M+HCOO]- 1214.3647 290.4
[M+CH3COO]- 1228.3804 291.9
[M+Na-2H]- 1190.3412 293.3
[M]+ 1169.3660 301.0
[M]- 1169.3670 301.0
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.