CID 155293186

Pd194957

Structural Information

Molecular Formula
C36H45N9O8
SMILES
C1C[C@H]2C(=O)N[C@H](C(=O)C(=O)N[C@@H](C(=O)N[C@H](C=CC(=O)NC[C@@H](C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N
InChI
InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/t24-,26+,27-,28+,29+/m1/s1
InChIKey
CDWXSPKJKIUEQF-GLOKNNJPSA-N
Compound name
N-[(3S,9S,12R,16S,19S)-12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.3391 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.34638 266.9
[M+Na]+ 754.32832 270.4
[M-H]- 730.33182 256.1
[M+NH4]+ 749.37292 264.6
[M+K]+ 770.30226 257.1
[M+H-H2O]+ 714.33636 236.2
[M+HCOO]- 776.33730 265.5
[M+CH3COO]- 790.35295 268.6
[M+Na-2H]- 752.31377 273.7
[M]+ 731.33855 278.3
[M]- 731.33965 278.3
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.