CID 3699941

Nsc646615

Structural Information

Molecular Formula
C55H74N8O17
SMILES
CC(C)C(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)COC(=O)CCCCCCCCCCNC(=O)CCNC2=C3C(=C(C=C2)[N+](=O)[O-])NC4=C(C3=O)C=C(C=C4)O)OCC5=CC=CC=C5)NC(=O)C
InChI
InChI=1S/C55H74N8O17/c1-31(2)46(54(74)61-39(52(56)72)22-24-43(67)68)62-53(73)32(3)79-51-48(59-33(4)64)55(78-29-34-16-12-11-13-17-34)80-41(50(51)71)30-77-44(69)18-14-9-7-5-6-8-10-15-26-58-42(66)25-27-57-38-21-23-40(63(75)76)47-45(38)49(70)36-28-35(65)19-20-37(36)60-47/h11-13,16-17,19-21,23,28,31-32,39,41,46,48,50-51,55,57,65,71H,5-10,14-15,18,22,24-27,29-30H2,1-4H3,(H2,56,72)(H,58,66)(H,59,64)(H,60,70)(H,61,74)(H,62,73)(H,67,68)
InChIKey
RTPDRDSXCGTLEE-UHFFFAOYSA-N
Compound name
4-[[2-[2-[5-acetamido-3-hydroxy-2-[11-[3-[(7-hydroxy-4-nitro-9-oxo-10H-acridin-1-yl)amino]propanoylamino]undecanoyloxymethyl]-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1118.5172 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1119.5245 316.9
[M+Na]+ 1141.5064 315.2
[M-H]- 1117.5099 322.8
[M+NH4]+ 1136.5510 320.1
[M+K]+ 1157.4804 310.5
[M+H-H2O]+ 1101.5145 298.2
[M+HCOO]- 1163.5154 319.6
[M+CH3COO]- 1177.5311 321.2
[M+Na-2H]- 1139.4919 361.7
[M]+ 1118.5167 359.9
[M]- 1118.5177 359.9
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.