CID 516531

C7cp1

Structural Information

Molecular Formula
C48H68N12O13S2
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CS)N)O
InChI
InChI=1S/C48H68N12O13S2/c1-24(2)16-32(54-44(68)36-10-6-14-59(36)46(70)34(18-27-20-50-23-52-27)56-40(64)29(49)21-74)43(67)58-39(25(3)61)47(71)60-15-7-11-37(60)45(69)55-33(17-26-19-51-30-9-5-4-8-28(26)30)42(66)53-31(12-13-38(62)63)41(65)57-35(22-75)48(72)73/h4-5,8-9,19-20,23-25,29,31-37,39,51,61,74-75H,6-7,10-18,21-22,49H2,1-3H3,(H,50,52)(H,53,66)(H,54,68)(H,55,69)(H,56,64)(H,57,65)(H,58,67)(H,62,63)(H,72,73)/t25-,29+,31+,32+,33+,34+,35+,36+,37+,39+/m1/s1
InChIKey
MMEVXBBIXFSFBT-ZQPQTUMTSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1084.447 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.4543 310.4
[M+Na]+ 1107.4362 310.0
[M-H]- 1083.4397 315.9
[M+NH4]+ 1102.4808 313.4
[M+K]+ 1123.4102 312.5
[M+H-H2O]+ 1067.4443 286.0
[M+HCOO]- 1129.4452 312.2
[M+CH3COO]- 1143.4609 313.3
[M+Na-2H]- 1105.4217 329.3
[M]+ 1084.4465 355.8
[M]- 1084.4475 355.8
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.