CID 146158302

Men11270

Structural Information

Molecular Formula
C60H90N20O11S
SMILES
C1CCC2C(C1)CC3N2C(=O)C4C5=CC=CC=C5CCN4C(=O)C(CCNC(=O)C(NC3=O)CCCN=C(N)N)NC(=O)C(CC6=CC=CS6)NC(=O)CNC(=O)C7CC(CN7C(=O)C8CCCN8C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O
InChI
InChI=1S/C60H90N20O11S/c61-38(14-5-21-69-58(62)63)49(83)75-40(16-7-23-71-60(66)67)54(88)77-25-8-18-44(77)56(90)79-32-35(81)29-45(79)52(86)72-31-47(82)73-42(30-36-12-9-27-92-36)51(85)76-41-19-24-68-50(84)39(15-6-22-70-59(64)65)74-53(87)46-28-34-11-2-4-17-43(34)80(46)57(91)48-37-13-3-1-10-33(37)20-26-78(48)55(41)89/h1,3,9-10,12-13,27,34-35,38-46,48,81H,2,4-8,11,14-26,28-32,61H2,(H,68,84)(H,72,86)(H,73,82)(H,74,87)(H,75,83)(H,76,85)(H4,62,63,69)(H4,64,65,70)(H4,66,67,71)
InChIKey
MXVHUFGJFLSZRW-UHFFFAOYSA-N
Compound name
1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[2-[[1-[[14-[3-(diaminomethylideneamino)propyl]-2,12,15,20-tetraoxo-3,13,16,21-tetrazapentacyclo[19.8.0.03,11.04,9.024,29]nonacosa-24,26,28-trien-19-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

1298.6819 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1299.6892 326.6
[M+Na]+ 1321.6711 322.9
[M-H]- 1297.6746 323.5
[M+NH4]+ 1316.7157 325.1
[M+K]+ 1337.6451 329.6
[M+H-H2O]+ 1281.6792 297.5
[M+HCOO]- 1343.6801 323.2
[M+CH3COO]- 1357.6958 323.8
[M+Na-2H]- 1319.6566 351.6
[M]+ 1298.6814 348.3
[M]- 1298.6824 348.3
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.