CID 516529

Swpwdtw

Structural Information

Molecular Formula
C49H56N10O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C49H56N10O12/c1-25(61)42(47(68)57-39(49(70)71)19-28-23-53-35-14-7-4-11-31(28)35)58-45(66)37(20-41(62)63)54-44(65)36(17-26-21-51-33-12-5-2-9-29(26)33)55-46(67)40-15-8-16-59(40)48(69)38(56-43(64)32(50)24-60)18-27-22-52-34-13-6-3-10-30(27)34/h2-7,9-14,21-23,25,32,36-40,42,51-53,60-61H,8,15-20,24,50H2,1H3,(H,54,65)(H,55,67)(H,56,64)(H,57,68)(H,58,66)(H,62,63)(H,70,71)/t25-,32+,36+,37+,38+,39+,40+,42+/m1/s1
InChIKey
LBOLMMVUXVIOBK-VJCZIFBOSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

976.4079 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.41518 285.9
[M+Na]+ 999.39712 287.5
[M-H]- 975.40062 290.9
[M+NH4]+ 994.44172 289.5
[M+K]+ 1015.3711 292.7
[M+H-H2O]+ 959.40516 260.6
[M+HCOO]- 1021.4061 289.1
[M+CH3COO]- 1035.4218 291.0
[M+Na-2H]- 997.38257 301.2
[M]+ 976.40735 329.4
[M]- 976.40845 329.4
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.