CID 146684886

Piricyclamide gthlytitp

Structural Information

Molecular Formula
C46H69N11O13
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=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)[C@@H](C)O)CC3=CC=C(C=C3)O)CC(C)C)CC4=CN=CN4)[C@@H](C)O)[C@@H](C)O
InChI
InChI=1S/C46H69N11O13/c1-8-23(4)35-43(67)56-38(26(7)60)46(70)57-15-9-10-33(57)42(66)48-20-34(62)53-36(24(5)58)44(68)52-32(18-28-19-47-21-49-28)40(64)50-30(16-22(2)3)39(63)51-31(17-27-11-13-29(61)14-12-27)41(65)55-37(25(6)59)45(69)54-35/h11-14,19,21-26,30-33,35-38,58-61H,8-10,15-18,20H2,1-7H3,(H,47,49)(H,48,66)(H,50,64)(H,51,63)(H,52,68)(H,53,62)(H,54,69)(H,55,65)(H,56,67)/t23-,24+,25+,26+,30-,31-,32-,33-,35-,36-,37-,38-/m0/s1
InChIKey
IDMPBPQZEDEBJM-BUGBWIRWSA-N
Compound name
(3S,6S,9S,12S,15S,18S,21S,27S)-6-[(2S)-butan-2-yl]-3,9,21-tris[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-15-(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

983.5076 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.51488 279.6
[M+Na]+ 1006.4968 280.5
[M-H]- 982.50032 265.1
[M+NH4]+ 1001.5414 274.2
[M+K]+ 1022.4708 261.3
[M+H-H2O]+ 966.50486 246.5
[M+HCOO]- 1028.5058 274.8
[M+CH3COO]- 1042.5215 277.4
[M+Na-2H]- 1004.4823 268.4
[M]+ 983.50705 281.7
[M]- 983.50815 281.7
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.