CID 146684870

Anacyclamide d10

Structural Information

Molecular Formula
C54H70N16O13
SMILES
C[C@H]1C(=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)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC(=O)N)C(C)C)CC3=CC=CC=C3)CC(=O)N)CCC(=O)N)CC4=CNC5=CC=CC=C54)CC6=CN=CN6
InChI
InChI=1S/C54H70N16O13/c1-27(2)45-54(83)70-17-9-14-40(70)53(82)68-38(21-42(56)72)49(78)62-28(3)46(75)64-37(20-31-24-58-26-61-31)51(80)66-36(19-30-23-59-33-13-8-7-12-32(30)33)50(79)63-34(15-16-41(55)71)48(77)67-39(22-43(57)73)52(81)65-35(18-29-10-5-4-6-11-29)47(76)60-25-44(74)69-45/h4-8,10-13,23-24,26-28,34-40,45,59H,9,14-22,25H2,1-3H3,(H2,55,71)(H2,56,72)(H2,57,73)(H,58,61)(H,60,76)(H,62,78)(H,63,79)(H,64,75)(H,65,81)(H,66,80)(H,67,77)(H,68,82)(H,69,74)/t28-,34-,35-,36-,37-,38-,39-,40-,45-/m0/s1
InChIKey
HNUXFUMWJWYVHO-BEFHOLDESA-N
Compound name
3-[(3S,9S,12S,15S,18S,21S,24S,27S,30S)-12,27-bis(2-amino-2-oxoethyl)-9-benzyl-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-15-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1150.5309 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1151.5382 278.2
[M+Na]+ 1173.5201 280.6
[M-H]- 1149.5236 264.0
[M+NH4]+ 1168.5647 273.8
[M+K]+ 1189.4941 265.9
[M+H-H2O]+ 1133.5282 245.1
[M+HCOO]- 1195.5291 274.0
[M+CH3COO]- 1209.5448 276.2
[M+Na-2H]- 1171.5056 268.8
[M]+ 1150.5304 286.3
[M]- 1150.5314 286.3
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.