CID 56603736

Ro-27-3225

Structural Information

Molecular Formula
C41H54N10O6
SMILES
CCCC(=O)N[C@@H](CC1=CC=CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(CC3=C4C=CC=CC4=NC3)C(=O)N(C)CC(=O)N
InChI
InChI=1S/C41H54N10O6/c1-3-12-36(53)47-32(21-27-15-7-8-16-27)38(55)49-33(22-26-13-5-4-6-14-26)39(56)48-31(19-11-20-45-41(43)44)37(54)50-34(40(57)51(2)25-35(42)52)23-28-24-46-30-18-10-9-17-29(28)30/h4-10,13-15,17-18,31-34H,3,11-12,16,19-25H2,1-2H3,(H2,42,52)(H,47,53)(H,48,56)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33?,34?/m0/s1
InChIKey
IRCWGIYPMAYZQR-URRMOVRVSA-N
Compound name
(2S)-N-[1-[(2-amino-2-oxoethyl)-methylamino]-3-(2H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-(butanoylamino)-3-cyclopenta-1,3-dien-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.4228 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.43008 278.7
[M+Na]+ 805.41202 281.3
[M-H]- 781.41552 284.1
[M+NH4]+ 800.45662 283.4
[M+K]+ 821.38596 283.2
[M+H-H2O]+ 765.42006 255.5
[M+HCOO]- 827.42100 283.4
[M+CH3COO]- 841.43665 285.6
[M+Na-2H]- 803.39747 310.1
[M]+ 782.42225 328.7
[M]- 782.42335 328.7
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.