CID 15958591

(2s)-2-acetamido-6-amino-n-[(1s)-2-[[3-[[(1s)-2-[[3-[[(1s)-2-[[(1s,2s)-1-carbamoyl-2-methyl-butyl]amino]-1-(1h-indol-3-ylmethyl)-2-oxo-ethyl]amino]-3-oxo-propyl]amino]-1-(1h-indol-3-ylmethyl)-2-oxo-ethyl]amino]-3-oxo-propyl]amino]-1-(1h-indol-3-ylmethyl)-2-oxo-ethyl]hexanamide

Structural Information

Molecular Formula
C53H68N12O8
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CCNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CCNC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C53H68N12O8/c1-4-31(2)48(49(55)69)65-53(73)45(27-35-30-60-41-18-10-7-15-38(35)41)63-47(68)21-23-56-50(70)43(25-33-28-58-39-16-8-5-13-36(33)39)62-46(67)20-24-57-51(71)44(26-34-29-59-40-17-9-6-14-37(34)40)64-52(72)42(61-32(3)66)19-11-12-22-54/h5-10,13-18,28-31,42-45,48,58-60H,4,11-12,19-27,54H2,1-3H3,(H2,55,69)(H,56,70)(H,57,71)(H,61,66)(H,62,67)(H,63,68)(H,64,72)(H,65,73)/t31-,42-,43-,44-,45-,48-/m0/s1
InChIKey
BCSGYDCSNUZSII-UCMOOZRKSA-N
Compound name
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[3-[[(2S)-1-[[3-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1000.5283 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.5356 303.9
[M+Na]+ 1023.5175 306.0
[M-H]- 999.52102 308.6
[M+NH4]+ 1018.5621 308.0
[M+K]+ 1039.4915 309.4
[M+H-H2O]+ 983.52556 279.0
[M+HCOO]- 1045.5265 307.1
[M+CH3COO]- 1059.5422 308.5
[M+Na-2H]- 1021.5030 328.8
[M]+ 1000.5278 353.7
[M]- 1000.5288 353.7
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

No patent data available for this compound.