CID 145998548

2-[(2s,5r,8s,11s,14r,17s)-5-(3-aminopropyl)-11,14-diisobutyl-17-isopropyl-8-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide

Structural Information

Molecular Formula
C29H52N8O7
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CCCN)CC(=O)N)C(C)C)CC(C)C)CC(C)C
InChI
InChI=1S/C29H52N8O7/c1-14(2)11-19-26(41)35-20(12-15(3)4)28(43)37-23(16(5)6)29(44)36-21(13-22(31)38)27(42)33-18(9-8-10-30)25(40)32-17(7)24(39)34-19/h14-21,23H,8-13,30H2,1-7H3,(H2,31,38)(H,32,40)(H,33,42)(H,34,39)(H,35,41)(H,36,44)(H,37,43)/t17-,18+,19-,20+,21-,23-/m0/s1
InChIKey
CHFVPYDMABUXDB-NWUYWLMZSA-N
Compound name
2-[(2S,5R,8S,11S,14R,17S)-5-(3-aminopropyl)-8-methyl-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.3959 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.40318 262.5
[M+Na]+ 647.38512 263.0
[M-H]- 623.38862 249.2
[M+NH4]+ 642.42972 258.1
[M+K]+ 663.35906 243.1
[M+H-H2O]+ 607.39316 233.9
[M+HCOO]- 669.39410 259.3
[M+CH3COO]- 683.40975 262.1
[M+Na-2H]- 645.37057 268.5
[M]+ 624.39535 267.1
[M]- 624.39645 267.1
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.