CID 494706

Nsc628983

Structural Information

Molecular Formula
C61H113N17O13
SMILES
CCC(C)C(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)N
InChI
InChI=1S/C61H113N17O13/c1-10-37(8)48(60(90)91)75-53(83)41(22-13-16-28-64)70-50(80)39(20-11-14-26-62)71-54(84)43(32-34(2)3)74-56(86)45-24-18-30-77(45)58(88)46-25-19-31-78(46)59(89)49(38(9)79)76-55(85)44(33-35(4)5)73-52(82)40(21-12-15-27-63)69-51(81)42(23-17-29-68-61(66)67)72-57(87)47(65)36(6)7/h34-49,79H,10-33,62-65H2,1-9H3,(H,69,81)(H,70,80)(H,71,84)(H,72,87)(H,73,82)(H,74,86)(H,75,83)(H,76,85)(H,90,91)(H4,66,67,68)
InChIKey
LKJVLGJMRDUPBB-UHFFFAOYSA-N
Compound name
2-[[6-amino-2-[[6-amino-2-[[2-[[1-[1-[2-[[2-[[6-amino-2-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1291.8704 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1292.8777 364.7
[M+Na]+ 1314.8596 350.0
[M-H]- 1290.8631 370.6
[M+NH4]+ 1309.9042 361.7
[M+K]+ 1330.8336 356.5
[M+H-H2O]+ 1274.8677 336.0
[M+HCOO]- 1336.8686 358.9
[M+CH3COO]- 1350.8843 358.4
[M+Na-2H]- 1312.8451 405.3
[M]+ 1291.8699 381.9
[M]- 1291.8709 381.9
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.