CID 364651

Nsc631186

Structural Information

Molecular Formula
C60H96N16O14
SMILES
CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4
InChI
InChI=1S/C60H96N16O14/c1-8-33(6)48(74-53(83)40(20-22-47(62)79)69-52(82)39-16-11-23-65-39)56(86)75-49(34(7)77)57(87)72-42(26-31(2)3)54(84)71-43(28-36-30-67-38-15-10-9-14-37(36)38)51(81)68-29-35(19-21-46(61)78)50(80)70-41(17-12-24-66-60(63)64)58(88)76-25-13-18-45(76)55(85)73-44(59(89)90)27-32(4)5/h9-10,14-15,30-35,39-45,48-49,65,67,77H,8,11-13,16-29H2,1-7H3,(H2,61,78)(H2,62,79)(H,68,81)(H,69,82)(H,70,80)(H,71,84)(H,72,87)(H,73,85)(H,74,83)(H,75,86)(H,89,90)(H4,63,64,66)
InChIKey
JDRHGMVSJFWMSN-UHFFFAOYSA-N
Compound name
2-[[1-[2-[[5-amino-2-[[[2-[[2-[[2-[[2-[[5-amino-5-oxo-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1264.7292 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1265.7365 358.5
[M+Na]+ 1287.7184 346.4
[M-H]- 1263.7219 364.9
[M+NH4]+ 1282.7630 356.8
[M+K]+ 1303.6924 353.8
[M+H-H2O]+ 1247.7265 328.6
[M+HCOO]- 1309.7274 354.1
[M+CH3COO]- 1323.7431 353.8
[M+Na-2H]- 1285.7039 392.6
[M]+ 1264.7287 383.4
[M]- 1264.7297 383.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.