CID 131091

Sp-ant

Structural Information

Molecular Formula
C49H66N12O6S
SMILES
CC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCN=C(N)N)N)N
InChI
InChI=1S/C49H66N12O6S/c1-28(2)22-40(60-47(66)41(24-31-26-55-37-13-7-5-10-33(31)37)59-44(63)36(51)23-30-17-15-29(3)16-18-30)46(65)57-39(19-21-68-4)45(64)61-48(67)42(25-32-27-56-38-14-8-6-11-34(32)38)58-43(62)35(50)12-9-20-54-49(52)53/h5-8,10-11,13-18,26-28,35-36,39-42,55-56H,9,12,19-25,50-51H2,1-4H3,(H,57,65)(H,58,62)(H,59,63)(H,60,66)(H4,52,53,54)(H,61,64,67)/t35-,36-,39-,40-,41+,42+/m0/s1
InChIKey
XYWLXVYDTHKSAT-ZZDDQDSOSA-N
Compound name
(2S)-N-[(2S)-1-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

8
Patents

950.4949 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.50218 310.9
[M+Na]+ 973.48412 314.7
[M-H]- 949.48762 316.9
[M+NH4]+ 968.52872 316.3
[M+K]+ 989.45806 315.7
[M+H-H2O]+ 933.49216 287.3
[M+HCOO]- 995.49310 315.2
[M+CH3COO]- 1009.5088 316.5
[M+Na-2H]- 971.46957 343.1
[M]+ 950.49435 368.8
[M]- 950.49545 368.8
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

patents stripe