CID 171390144

Sm8u3j4nrk

Structural Information

Molecular Formula
C63H73N9O12
SMILES
COC1=CC=CC2=CC(=C(C=C21)C[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@H](C(=O)N3)CC5=CC=C(C=C5)O)OC(=O)NCCN)CC6=CC=CC=C6)CC7=CC=C(C=C7)OCC8=CC=CC=C8)CCCCN)OC
InChI
InChI=1S/C63H73N9O12/c1-81-55-18-11-16-43-35-56(82-2)44(33-48(43)55)34-52-60(77)67-49(17-9-10-27-64)57(74)68-50(31-41-21-25-46(26-22-41)83-38-42-14-7-4-8-15-42)59(76)71-53(32-39-12-5-3-6-13-39)62(79)72-37-47(84-63(80)66-29-28-65)36-54(72)61(78)70-51(58(75)69-52)30-40-19-23-45(73)24-20-40/h3-8,11-16,18-26,33,35,47,49-54,73H,9-10,17,27-32,34,36-38,64-65H2,1-2H3,(H,66,80)(H,67,77)(H,68,74)(H,69,75)(H,70,78)(H,71,76)/t47-,49+,50+,51+,52-,53+,54+/m1/s1
InChIKey
STAKYPNDGKNQLT-OCCSEFAOSA-N
Compound name
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-[(3,8-dimethoxynaphthalen-2-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1147.5378 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1148.5451 310.0
[M+Na]+ 1170.5270 318.7
[M-H]- 1146.5305 303.4
[M+NH4]+ 1165.5716 310.3
[M+K]+ 1186.5010 299.4
[M+H-H2O]+ 1130.5351 279.7
[M+HCOO]- 1192.5360 310.2
[M+CH3COO]- 1206.5517 312.0
[M+Na-2H]- 1168.5125 319.3
[M]+ 1147.5373 332.7
[M]- 1147.5383 332.7
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.