CID 101888555

Autumnalamide

Structural Information

Molecular Formula
C46H64N10O9
SMILES
CC(C)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)N2CCC[C@@H]2C(=O)NCC(=O)N1)CC3=CC=CC=C3)CCCNC(=NCC=C(C)C)N)CC4=CC=CC=C4)CC(=O)O
InChI
InChI=1S/C46H64N10O9/c1-28(2)19-21-49-46(47)48-20-11-17-32-40(60)55-36(25-31-15-9-6-10-16-31)45(65)56-22-12-18-37(56)44(64)50-27-38(57)51-33(23-29(3)4)41(61)54-35(26-39(58)59)43(63)53-34(42(62)52-32)24-30-13-7-5-8-14-30/h5-10,13-16,19,29,32-37H,11-12,17-18,20-27H2,1-4H3,(H,50,64)(H,51,57)(H,52,62)(H,53,63)(H,54,61)(H,55,60)(H,58,59)(H3,47,48,49)/t32-,33+,34+,35+,36+,37-/m1/s1
InChIKey
GSQBGCSYZANQGB-OBWIRWOGSA-N
Compound name
2-[(3S,6R,9S,12S,15S,21R)-3,9-dibenzyl-6-[3-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]propyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

900.4858 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.49308 290.8
[M+Na]+ 923.47502 292.5
[M-H]- 899.47852 279.3
[M+NH4]+ 918.51962 287.2
[M+K]+ 939.44896 274.7
[M+H-H2O]+ 883.48306 257.4
[M+HCOO]- 945.48400 287.6
[M+CH3COO]- 959.49965 290.0
[M+Na-2H]- 921.46047 294.2
[M]+ 900.48525 302.4
[M]- 900.48635 302.4
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.