CID 145998547

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

Structural Information

Molecular Formula
C37H57N9O7
SMILES
CCC(C)C1C(=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)CC(C)C)CC2=CNC3=CC=CC=C32)CCCN)CC(=O)N)C(C)C
InChI
InChI=1S/C37H57N9O7/c1-7-21(6)31-37(53)45-30(20(4)5)36(52)44-28(17-29(39)47)34(50)41-25(13-10-14-38)32(48)43-27(16-22-18-40-24-12-9-8-11-23(22)24)33(49)42-26(15-19(2)3)35(51)46-31/h8-9,11-12,18-21,25-28,30-31,40H,7,10,13-17,38H2,1-6H3,(H2,39,47)(H,41,50)(H,42,49)(H,43,48)(H,44,52)(H,45,53)(H,46,51)/t21?,25-,26+,27+,28+,30+,31?/m1/s1
InChIKey
RJCYLTVDLUWIFI-RYKUISCRSA-N
Compound name
2-[(2S,5R,8S,11S,17S)-5-(3-aminopropyl)-14-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(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

739.4381 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.44538 274.7
[M+Na]+ 762.42732 277.6
[M-H]- 738.43082 262.6
[M+NH4]+ 757.47192 271.5
[M+K]+ 778.40126 259.6
[M+H-H2O]+ 722.43536 244.5
[M+HCOO]- 784.43630 272.3
[M+CH3COO]- 798.45195 275.2
[M+Na-2H]- 760.41277 275.4
[M]+ 739.43755 285.9
[M]- 739.43865 285.9
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.