CID 146684864

Anacyclamide a9p

Structural Information

Molecular Formula
C52H79N11O16
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC(=O)O)CC(=O)O)CC3=CC=C(C=C3)OCC=C(C)C)CO)CC(C)C)CC(=O)N
InChI
InChI=1S/C52H79N11O16/c1-27(2)16-19-79-31-14-12-30(13-15-31)22-35-47(73)59-38(25-43(68)69)50(76)60-37(24-42(66)67)49(75)55-32(10-7-8-17-53)44(70)56-33(20-28(3)4)45(71)58-36(23-41(54)65)48(74)57-34(21-29(5)6)46(72)62-39(26-64)52(78)63-18-9-11-40(63)51(77)61-35/h12-16,28-29,32-40,64H,7-11,17-26,53H2,1-6H3,(H2,54,65)(H,55,75)(H,56,70)(H,57,74)(H,58,71)(H,59,73)(H,60,76)(H,61,77)(H,62,72)(H,66,67)(H,68,69)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
AJQSPEKZRLZWLQ-LCQMPJFHSA-N
Compound name
2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-18-(carboxymethyl)-3-(hydroxymethyl)-24-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-6,12-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1113.5707 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1114.5780 309.9
[M+Na]+ 1136.5599 307.6
[M-H]- 1112.5634 297.8
[M+NH4]+ 1131.6045 304.0
[M+K]+ 1152.5339 287.9
[M+H-H2O]+ 1096.5680 276.5
[M+HCOO]- 1158.5689 303.9
[M+CH3COO]- 1172.5846 305.8
[M+Na-2H]- 1134.5454 310.6
[M]+ 1113.5702 309.9
[M]- 1113.5712 309.9
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.