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

16
References

5
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

literature stripe

Patent stripe

patents stripe