CID 145998376

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

Structural Information

Molecular Formula
C34H51N9O7
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)CC2=CNC3=CC=CC=C32)CCCN)CC(=O)N)C(C)C)CC(C)C
InChI
InChI=1S/C34H51N9O7/c1-17(2)13-24-33(49)43-28(18(3)4)34(50)42-26(15-27(36)44)32(48)39-23(11-8-12-35)30(46)41-25(31(47)38-19(5)29(45)40-24)14-20-16-37-22-10-7-6-9-21(20)22/h6-7,9-10,16-19,23-26,28,37H,8,11-15,35H2,1-5H3,(H2,36,44)(H,38,47)(H,39,48)(H,40,45)(H,41,46)(H,42,50)(H,43,49)/t19-,23+,24+,25-,26-,28-/m0/s1
InChIKey
JDELMGQQYFGNND-IYRFJRIWSA-N
Compound name
2-[(2S,5R,8S,11S,14R,17S)-5-(3-aminopropyl)-8-(1H-indol-3-ylmethyl)-11-methyl-14-(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

697.3912 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.39848 265.8
[M+Na]+ 720.38042 268.7
[M-H]- 696.38392 252.7
[M+NH4]+ 715.42502 262.3
[M+K]+ 736.35436 251.3
[M+H-H2O]+ 680.38846 236.0
[M+HCOO]- 742.38940 263.3
[M+CH3COO]- 756.40505 266.5
[M+Na-2H]- 718.36587 265.3
[M]+ 697.39065 274.6
[M]- 697.39175 274.6
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.