CID 476680

Qitlwqrp

Structural Information

Molecular Formula
C48H76N14O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCC(=O)N)N
InChI
InChI=1S/C48H76N14O12/c1-6-25(4)38(60-40(66)29(49)15-17-36(50)64)44(70)61-39(26(5)63)45(71)59-33(21-24(2)3)42(68)58-34(22-27-23-55-30-12-8-7-11-28(27)30)43(69)56-31(16-18-37(51)65)41(67)57-32(13-9-19-54-48(52)53)46(72)62-20-10-14-35(62)47(73)74/h7-8,11-12,23-26,29,31-35,38-39,55,63H,6,9-10,13-22,49H2,1-5H3,(H2,50,64)(H2,51,65)(H,56,69)(H,57,67)(H,58,68)(H,59,71)(H,60,66)(H,61,70)(H,73,74)(H4,52,53,54)/t25-,26+,29-,31-,32-,33-,34-,35-,38-,39-/m0/s1
InChIKey
YHGFJVJOJMSIRE-KPJDEDLRSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1040.5767 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.5840 323.4
[M+Na]+ 1063.5659 314.5
[M-H]- 1039.5694 329.1
[M+NH4]+ 1058.6105 323.5
[M+K]+ 1079.5399 320.3
[M+H-H2O]+ 1023.5740 296.5
[M+HCOO]- 1085.5749 321.9
[M+CH3COO]- 1099.5906 322.7
[M+Na-2H]- 1061.5514 360.1
[M]+ 1040.5762 357.1
[M]- 1040.5772 357.1
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.