CID 6449922

114550-08-2

Structural Information

Molecular Formula
C51H82N13O19
SMILES
CCCCCC/C=C/CC(=O)NC1COC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC1=O)CCCN(C(=O)C)[O-])C(C)C)CO)CCCN(C(=O)C)[O-])C)CCCN(C(=O)C)[O-]
InChI
InChI=1S/C51H82N13O19/c1-8-9-10-11-12-13-14-21-40(69)57-39-29-83-43(72)27-54-46(74)35(18-15-22-62(80)32(5)66)56-41(70)25-52-45(73)31(4)55-48(76)37(20-17-24-64(82)34(7)68)59-49(77)38(28-65)60-51(79)44(30(2)3)61-42(71)26-53-47(75)36(58-50(39)78)19-16-23-63(81)33(6)67/h13-14,30-31,35-39,44,65H,8-12,15-29H2,1-7H3,(H,52,73)(H,53,75)(H,54,74)(H,55,76)(H,56,70)(H,57,69)(H,58,78)(H,59,77)(H,60,79)(H,61,71)/q-3/b14-13+
InChIKey
CUPGATUSDAIVEO-BUHFOSPRSA-N
Compound name
(E)-N-[6,15,27-tris[3-[acetyl(oxido)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

52
Patents

1180.585 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1181.5923 309.2
[M+Na]+ 1203.5742 298.8
[M-H]- 1179.5777 303.3
[M+NH4]+ 1198.6188 302.7
[M+K]+ 1219.5482 282.5
[M+H-H2O]+ 1163.5823 278.8
[M+HCOO]- 1225.5832 302.6
[M+CH3COO]- 1239.5989 304.4
[M+Na-2H]- 1201.5597 332.2
[M]+ 1180.5845 305.2
[M]- 1180.5855 305.2
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.