CID 16130916

Ac-asp-thr-glu-asp-val-val-pro-azanval-4-(4'-nitrophenyl)azo phenyl

Structural Information

Molecular Formula
C50H68N12O18
SMILES
CCCN(C(=O)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C50H68N12O18/c1-8-21-61(49(77)29-11-13-30(14-12-29)57-58-31-15-17-32(18-16-31)62(79)80)59-46(74)36-10-9-22-60(36)50(78)41(26(4)5)55-47(75)40(25(2)3)54-45(73)35(24-39(69)70)53-43(71)33(19-20-37(65)66)52-48(76)42(27(6)63)56-44(72)34(23-38(67)68)51-28(7)64/h11-18,25-27,33-36,40-42,63H,8-10,19-24H2,1-7H3,(H,51,64)(H,52,76)(H,53,71)(H,54,73)(H,55,75)(H,56,72)(H,59,74)(H,65,66)(H,67,68)(H,69,70)/t27-,33+,34+,35+,36+,40+,41+,42+/m1/s1
InChIKey
QTBBQYWWGOKLHG-QMVRRSTGSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[[4-[(4-nitrophenyl)diazenyl]benzoyl]-propylamino]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1124.4774 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.4847 320.7
[M+Na]+ 1147.4666 310.9
[M-H]- 1123.4701 331.4
[M+NH4]+ 1142.5112 322.0
[M+K]+ 1163.4406 311.1
[M+H-H2O]+ 1107.4747 295.1
[M+HCOO]- 1169.4756 320.8
[M+CH3COO]- 1183.4913 321.8
[M+Na-2H]- 1145.4521 369.2
[M]+ 1124.4769 360.4
[M]- 1124.4779 360.4
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.