CID 5489450

A 71378

Structural Information

Molecular Formula
C48H62N8O13S
SMILES
CCCC[C@@H](C(=O)NCC(=O)N(CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)NC(=O)C3=CC=CC=C3C[C@@H](C)NC(=O)[C@H](CC(=O)O)NC)NC(=O)CCC4=CC=C(C=C4)OS(=O)(=O)O
InChI
InChI=1S/C48H62N8O13S/c1-5-7-16-38(53-41(57)24-21-31-19-22-34(23-20-31)69-70(66,67)68)45(62)51-28-42(58)56(29-33-27-50-37-18-12-11-14-35(33)37)48(65)54-39(17-8-6-2)46(63)55-44(61)36-15-10-9-13-32(36)25-30(3)52-47(64)40(49-4)26-43(59)60/h9-15,18-20,22-23,27,30,38-40,49-50H,5-8,16-17,21,24-26,28-29H2,1-4H3,(H,51,62)(H,52,64)(H,53,57)(H,54,65)(H,59,60)(H,55,61,63)(H,66,67,68)/t30-,38+,39+,40+/m1/s1
InChIKey
DLOJBPLQFCFYKX-QQYYTUMTSA-N
Compound name
(3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

962
Patents

990.4157 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.42298 301.8
[M+Na]+ 1013.4049 304.0
[M-H]- 989.40842 308.9
[M+NH4]+ 1008.4495 306.0
[M+K]+ 1029.3789 297.8
[M+H-H2O]+ 973.41296 278.3
[M+HCOO]- 1035.4139 305.7
[M+CH3COO]- 1049.4296 307.5
[M+Na-2H]- 1011.3904 334.2
[M]+ 990.41515 347.2
[M]- 990.41625 347.2
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

patents stripe