CID 392624

Nsc693203

Structural Information

Molecular Formula
C65H110N20O15
SMILES
CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)CNC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)N
InChI
InChI=1S/C65H110N20O15/c1-11-35(8)52(83-50(89)31-75-57(93)47(29-38-30-74-41-18-13-12-17-39(38)41)82-62(98)51(34(6)7)84-64(100)53(37(10)86)85-56(92)40(67)27-32(2)3)63(99)80-43(19-14-15-25-66)59(95)78-45(22-24-49(69)88)60(96)81-46(28-33(4)5)61(97)79-44(21-23-48(68)87)58(94)76-36(9)55(91)77-42(54(70)90)20-16-26-73-65(71)72/h12-13,17-18,30,32-37,40,42-47,51-53,74,86H,11,14-16,19-29,31,66-67H2,1-10H3,(H2,68,87)(H2,69,88)(H2,70,90)(H,75,93)(H,76,94)(H,77,91)(H,78,95)(H,79,97)(H,80,99)(H,81,96)(H,82,98)(H,83,89)(H,84,100)(H,85,92)(H4,71,72,73)
InChIKey
MGOQBCHMQJPWOY-UHFFFAOYSA-N
Compound name
N-[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1410.846 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1411.8533 380.3
[M+Na]+ 1433.8352 362.2
[M-H]- 1409.8387 386.8
[M+NH4]+ 1428.8798 375.0
[M+K]+ 1449.8092 367.5
[M+H-H2O]+ 1393.8433 350.4
[M+HCOO]- 1455.8442 371.5
[M+CH3COO]- 1469.8599 370.3
[M+Na-2H]- 1431.8207 421.6
[M]+ 1410.8455 381.8
[M]- 1410.8465 381.8
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.