CID 146684887

Piricyclamide ilgegegwnynp

Structural Information

Molecular Formula
C61H83N15O19
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N)CC4=CNC5=CC=CC=C54)CCC(=O)O)CCC(=O)O)CC(C)C
InChI
InChI=1S/C61H83N15O19/c1-5-31(4)52-60(94)73-39(21-30(2)3)55(89)67-28-48(81)69-37(16-18-50(83)84)53(87)65-27-47(80)68-38(17-19-51(85)86)54(88)66-29-49(82)70-41(23-33-26-64-36-10-7-6-9-35(33)36)57(91)72-42(24-45(62)78)58(92)71-40(22-32-12-14-34(77)15-13-32)56(90)74-43(25-46(63)79)61(95)76-20-8-11-44(76)59(93)75-52/h6-7,9-10,12-15,26,30-31,37-44,52,64,77H,5,8,11,16-25,27-29H2,1-4H3,(H2,62,78)(H2,63,79)(H,65,87)(H,66,88)(H,67,89)(H,68,80)(H,69,81)(H,70,82)(H,71,92)(H,72,91)(H,73,94)(H,74,90)(H,75,93)(H,83,84)(H,85,86)/t31-,37-,38-,39-,40-,41-,42-,43-,44-,52-/m0/s1
InChIKey
VXLIRYSYDRDOHA-NXXCQYBTSA-N
Compound name
3-[(3S,6S,9S,12S,18S,24S,30S,33S,36S)-3,9-bis(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24-(2-carboxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-30-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-18-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1329.599 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1330.6063 293.4
[M+Na]+ 1352.5882 292.8
[M-H]- 1328.5917 281.0
[M+NH4]+ 1347.6328 287.8
[M+K]+ 1368.5622 274.5
[M+H-H2O]+ 1312.5963 259.2
[M+HCOO]- 1374.5972 287.7
[M+CH3COO]- 1388.6129 289.6
[M+Na-2H]- 1350.5737 288.4
[M]+ 1329.5985 293.8
[M]- 1329.5995 293.8
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.