CID 101865250

R-954

Structural Information

Molecular Formula
C61H87N13O12
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CO)NC(=O)[C@](C)(CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]5C[C@@H]6CCCC[C@@H]6N5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN)NC(=O)C
InChI
InChI=1S/C61H87N13O12/c1-5-36(2)51(58(84)85)71-53(79)45(31-39-25-26-40-18-9-10-19-41(40)30-39)69-54(80)46(35-75)70-59(86)61(4,33-38-16-7-6-8-17-38)72-50(77)34-66-55(81)48-24-15-29-73(48)57(83)49-32-42-20-11-12-23-47(42)74(49)56(82)44(22-14-28-65-60(63)64)68-52(78)43(21-13-27-62)67-37(3)76/h6-10,16-19,25-26,30,36,42-49,51,75H,5,11-15,20-24,27-29,31-35,62H2,1-4H3,(H,66,81)(H,67,76)(H,68,78)(H,69,80)(H,70,86)(H,71,79)(H,72,77)(H,84,85)(H4,63,64,65)/t36-,42-,43-,44-,45+,46-,47-,48-,49-,51-,61-/m0/s1
InChIKey
JDPPVMXSBUBLMX-IRXBPQMASA-N
Compound name
(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-acetamido-5-aminopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-2-methyl-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1193.6597 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1194.6670 327.1
[M+Na]+ 1216.6489 321.9
[M-H]- 1192.6524 332.5
[M+NH4]+ 1211.6935 328.2
[M+K]+ 1232.6229 326.0
[M+H-H2O]+ 1176.6570 299.2
[M+HCOO]- 1238.6579 326.8
[M+CH3COO]- 1252.6736 327.7
[M+Na-2H]- 1214.6344 364.4
[M]+ 1193.6592 362.0
[M]- 1193.6602 362.0
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.