CID 131844582

112642-14-5

Structural Information

Molecular Formula
C52H72N14O12
SMILES
CC(C)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCC(=O)N5
InChI
InChI=1S/C52H72N14O12/c1-27(2)18-37(45(71)60-36(51(77)78)10-7-17-56-52(53)54)61-46(72)38(19-28(3)4)62-47(73)39(20-29-11-13-32(68)14-12-29)63-50(76)42(25-67)66-48(74)40(21-30-23-57-34-9-6-5-8-33(30)34)64-49(75)41(22-31-24-55-26-58-31)65-44(70)35-15-16-43(69)59-35/h5-6,8-9,11-14,23-24,26-28,35-42,57,67-68H,7,10,15-22,25H2,1-4H3,(H,55,58)(H,59,69)(H,60,71)(H,61,72)(H,62,73)(H,63,76)(H,64,75)(H,65,70)(H,66,74)(H,77,78)(H4,53,54,56)/t35-,36-,37-,38+,39-,40-,41-,42-/m0/s1
InChIKey
ZLQKBMAVTAPWOL-YVQQOERGSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1084.5454 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.552676 320.6
[M+Na]+ 1107.534618 315.7
[M-H]- 1083.538124 324.5
[M+NH4]+ 1102.579223 321.4
[M+K]+ 1123.508558 320.7
[M+H-H2O]+ 1067.542660 292.3
[M+HCOO]- 1129.543601 319.8
[M+CH3COO]- 1143.559251 320.8
[M+Na-2H]- 1105.520066 347.2
[M]+ 1084.54485142 357.0
[M]- 1084.54594858 357.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.