CID 146684858

Anacyclamide a11

Structural Information

Molecular Formula
C62H84N14O16
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CCC(=O)O)CC(C)C)CC5=CNC6=CC=CC=C65)CC(=O)N)CC(=O)O)[C@@H](C)CC
InChI
InChI=1S/C62H84N14O16/c1-7-32(5)52-61(91)67-30-49(79)74-53(33(6)8-2)62(92)76-21-13-18-46(76)60(90)73-45(26-51(82)83)58(88)72-44(25-47(63)77)57(87)71-42(23-34-27-64-38-16-11-9-14-36(34)38)56(86)69-41(22-31(3)4)54(84)66-29-48(78)68-40(19-20-50(80)81)55(85)70-43(59(89)75-52)24-35-28-65-39-17-12-10-15-37(35)39/h9-12,14-17,27-28,31-33,40-46,52-53,64-65H,7-8,13,18-26,29-30H2,1-6H3,(H2,63,77)(H,66,84)(H,67,91)(H,68,78)(H,69,86)(H,70,85)(H,71,87)(H,72,88)(H,73,90)(H,74,79)(H,75,89)(H,80,81)(H,82,83)/t32-,33-,40-,41-,42-,43-,44-,45+,46-,52-,53-/m0/s1
InChIKey
WOTYFQQVCLMODP-QJHFTDIGSA-N
Compound name
3-[(3S,9S,12S,15S,21S,24S,27S,30R,33S)-27-(2-amino-2-oxoethyl)-3,9-bis[(2S)-butan-2-yl]-30-(carboxymethyl)-12,24-bis(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-15-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1280.619 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1281.6263 291.7
[M+Na]+ 1303.6082 294.0
[M-H]- 1279.6117 279.6
[M+NH4]+ 1298.6528 287.5
[M+K]+ 1319.5822 276.6
[M+H-H2O]+ 1263.6163 258.7
[M+HCOO]- 1325.6172 287.5
[M+CH3COO]- 1339.6329 289.4
[M+Na-2H]- 1301.5937 281.4
[M]+ 1280.6185 299.2
[M]- 1280.6195 299.2
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.