CID 5311397

185052-09-9

Structural Information

Molecular Formula
C57H81N13O12
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C57H81N13O12/c1-4-34(2)48(56(81)82)68-51(76)43(31-37-23-24-38-17-8-9-18-39(38)29-37)66-52(77)44(33-71)67-50(75)42(30-36-15-6-5-7-16-36)64-47(73)32-62-53(78)45-21-13-27-69(45)55(80)46-22-14-28-70(46)54(79)41(20-12-26-61-57(59)60)65-49(74)40(63-35(3)72)19-10-11-25-58/h5-9,15-18,23-24,29,34,40-46,48,71H,4,10-14,19-22,25-28,30-33,58H2,1-3H3,(H,62,78)(H,63,72)(H,64,73)(H,65,74)(H,66,77)(H,67,75)(H,68,76)(H,81,82)(H4,59,60,61)/t34-,40-,41-,42-,43+,44-,45-,46-,48-/m0/s1
InChIKey
DOSXOGUJJBDRGQ-VUBDHFCFSA-N
Compound name
(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

0
Patents

1139.6128 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1140.6201 329.5
[M+Na]+ 1162.6020 323.7
[M-H]- 1138.6055 335.3
[M+NH4]+ 1157.6466 330.6
[M+K]+ 1178.5760 327.6
[M+H-H2O]+ 1122.6101 301.4
[M+HCOO]- 1184.6110 329.0
[M+CH3COO]- 1198.6267 329.8
[M+Na-2H]- 1160.5875 366.0
[M]+ 1139.6123 366.4
[M]- 1139.6133 366.4
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.