CID 5276373

Chembl415166

Structural Information

Molecular Formula
C56H63N9O15
SMILES
C1=CC2=CC=C1[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@@H]3C4=CC(=C(C(=C4)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)NC3=O)O)C(=O)NCCCCCCCCCCN)O)O)O2)CC(=O)N)N)O
InChI
InChI=1S/C56H63N9O15/c57-19-7-5-3-1-2-4-6-8-20-60-53(75)46-35-24-31(66)25-38(68)42(35)34-21-29(13-18-37(34)67)44-54(76)65-47(56(78)64-46)49(71)28-11-16-33(17-12-28)80-40-23-30-22-39(50(40)72)79-32-14-9-27(10-15-32)48(70)43(59)52(74)61-36(26-41(58)69)51(73)62-45(30)55(77)63-44/h9-18,21-25,36,43-49,66-68,70-72H,1-8,19-20,26,57,59H2,(H2,58,69)(H,60,75)(H,61,74)(H,62,73)(H,63,77)(H,64,78)(H,65,76)/t36-,43+,44+,45+,46-,47-,48+,49+/m0/s1
InChIKey
YRAXCBHQLGYTGT-JSMAEWAASA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-N-(10-aminodecyl)-22-(2-amino-2-oxoethyl)-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),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1101.4443 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.4516 299.1
[M+Na]+ 1124.4335 309.5
[M-H]- 1100.4370 294.3
[M+NH4]+ 1119.4781 300.4
[M+K]+ 1140.4075 291.5
[M+H-H2O]+ 1084.4416 285.4
[M+HCOO]- 1146.4425 300.7
[M+CH3COO]- 1160.4582 302.0
[M+Na-2H]- 1122.4190 302.2
[M]+ 1101.4438 311.8
[M]- 1101.4448 311.8
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.