CID 5276371

Chembl263288

Structural Information

Molecular Formula
C56H62ClN9O15
SMILES
C1=CC2=CC=C1[C@H]([C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)N)O)Cl)O)O2)O)C(=O)NCCCCCCCCCCN)O
InChI
InChI=1S/C56H62ClN9O15/c57-34-20-28-12-16-38(34)81-40-22-29-21-39(50(40)73)80-31-13-9-26(10-14-31)49(72)47-56(79)65-46(53(76)61-18-8-6-4-2-1-3-5-7-17-58)33-23-30(67)24-37(69)42(33)32-19-27(11-15-36(32)68)44(54(77)66-47)64-55(78)45(29)63-51(74)35(25-41(59)70)62-52(75)43(60)48(28)71/h9-16,19-24,35,43-49,67-69,71-73H,1-8,17-18,25,58,60H2,(H2,59,70)(H,61,76)(H,62,75)(H,63,74)(H,64,78)(H,65,79)(H,66,77)/t35-,43+,44+,45+,46-,47-,48+,49+/m0/s1
InChIKey
AQCVLWAZFPYZEK-OVFMLCORSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-N-(10-aminodecyl)-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-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1135.4054 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1136.4127 293.4
[M+Na]+ 1158.3946 304.1
[M-H]- 1134.3981 288.9
[M+NH4]+ 1153.4392 294.9
[M+K]+ 1174.3686 286.0
[M+H-H2O]+ 1118.4027 280.2
[M+HCOO]- 1180.4036 295.4
[M+CH3COO]- 1194.4193 296.8
[M+Na-2H]- 1156.3801 297.6
[M]+ 1135.4049 306.3
[M]- 1135.4059 306.3
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.