CID 3087693

115722-23-1

Structural Information

Molecular Formula
C48H70N10O7
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C48H70N10O7/c1-5-30(4)41(56-43(60)34(50)25-29(2)3)48(65)58-24-14-21-40(58)47(64)57-23-13-20-39(57)46(63)55-37(26-31-15-7-6-8-16-31)44(61)54-38(27-32-28-52-35-18-10-9-17-33(32)35)45(62)53-36(42(51)59)19-11-12-22-49/h6-10,15-18,28-30,34,36-41,52H,5,11-14,19-27,49-50H2,1-4H3,(H2,51,59)(H,53,62)(H,54,61)(H,55,63)(H,56,60)/t30-,34-,36-,37-,38-,39-,40-,41-/m0/s1
InChIKey
IVORLIHJCUSAQL-USNVFINLSA-N
Compound name
(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

898.5429 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.55018 292.7
[M+Na]+ 921.53212 293.8
[M-H]- 897.53562 296.8
[M+NH4]+ 916.57672 296.1
[M+K]+ 937.50606 296.3
[M+H-H2O]+ 881.54016 267.3
[M+HCOO]- 943.54110 295.6
[M+CH3COO]- 957.55675 297.6
[M+Na-2H]- 919.51757 316.3
[M]+ 898.54235 337.2
[M]- 898.54345 337.2
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

No patent data available for this compound.