CID 3042226

Octapeptin c1

Structural Information

Molecular Formula
C50H87N13O10
SMILES
CCC(C)CCC(CC(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)CC(C)C)O
InChI
InChI=1S/C50H87N13O10/c1-7-31(6)13-14-33(64)28-42(65)56-34(15-20-51)44(67)60-38-19-24-55-43(66)39(25-29(2)3)61-46(69)36(17-22-53)57-45(68)35(16-21-52)59-49(72)40(26-30(4)5)62-50(73)41(27-32-11-9-8-10-12-32)63-47(70)37(18-23-54)58-48(38)71/h8-12,29-31,33-41,64H,7,13-28,51-54H2,1-6H3,(H,55,66)(H,56,65)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,73)(H,63,70)
InChIKey
LXJHAXOSIOZDMJ-UHFFFAOYSA-N
Compound name
N-[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxy-6-methyloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

7
Patents

1029.6699 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.6772 318.1
[M+Na]+ 1052.6591 315.3
[M-H]- 1028.6626 306.9
[M+NH4]+ 1047.7037 313.1
[M+K]+ 1068.6331 298.6
[M+H-H2O]+ 1012.6672 283.4
[M+HCOO]- 1074.6681 312.6
[M+CH3COO]- 1088.6838 314.3
[M+Na-2H]- 1050.6446 333.8
[M]+ 1029.6694 328.3
[M]- 1029.6704 328.3
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

patents stripe