CID 478702

A-192411.29

Structural Information

Molecular Formula
C60H78N12O13
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CCC7=CC(=C(C=C7)O)NC(=O)CN)[C@@H](C)O)N=C(N)N
InChI
InChI=1S/C60H78N12O13/c1-4-5-6-26-85-43-21-19-39(20-22-43)37-13-11-36(12-14-37)38-15-17-40(18-16-38)53(78)67-44-8-7-25-64-56(81)47-28-41(65-60(62)63)31-71(47)58(83)51(33(2)73)70-55(80)45(23-9-35-10-24-49(76)46(27-35)66-50(77)30-61)68-57(82)48-29-42(75)32-72(48)59(84)52(34(3)74)69-54(44)79/h10-22,24,27,33-34,41-42,44-45,47-48,51-52,73-76H,4-9,23,25-26,28-32,61H2,1-3H3,(H,64,81)(H,66,77)(H,67,78)(H,68,82)(H,69,79)(H,70,80)(H4,62,63,65)/t33-,34-,41+,42-,44+,45+,47+,48+,51+,52+/m1/s1
InChIKey
ASKKJWOHSPJAIQ-XOMFWDITSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-6-[2-[3-[(2-aminoacetyl)amino]-4-hydroxyphenyl]ethyl]-26-(diaminomethylideneamino)-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1174.5812 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1175.5885 318.1
[M+Na]+ 1197.5704 322.1
[M-H]- 1173.5739 313.2
[M+NH4]+ 1192.6150 317.5
[M+K]+ 1213.5444 311.3
[M+H-H2O]+ 1157.5785 285.6
[M+HCOO]- 1219.5794 316.8
[M+CH3COO]- 1233.5951 318.3
[M+Na-2H]- 1195.5559 332.8
[M]+ 1174.5807 338.9
[M]- 1174.5817 338.9
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.