CID 454054

(ac)qigmtlnf

Structural Information

Molecular Formula
C43H68N10O13S
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)C
InChI
InChI=1S/C43H68N10O13S/c1-8-23(4)35(52-37(59)27(47-25(6)55)14-15-32(44)56)41(63)46-21-34(58)48-28(16-17-67-7)38(60)53-36(24(5)54)42(64)50-29(18-22(2)3)39(61)49-30(20-33(45)57)40(62)51-31(43(65)66)19-26-12-10-9-11-13-26/h9-13,22-24,27-31,35-36,54H,8,14-21H2,1-7H3,(H2,44,56)(H2,45,57)(H,46,63)(H,47,55)(H,48,58)(H,49,61)(H,50,64)(H,51,62)(H,52,59)(H,53,60)(H,65,66)/t23-,24+,27-,28-,29-,30-,31-,35-,36-/m0/s1
InChIKey
HWZPBJIEFRMUED-QYUOUNJVSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

964.4688 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.47608 308.7
[M+Na]+ 987.45802 302.2
[M-H]- 963.46152 317.1
[M+NH4]+ 982.50262 310.6
[M+K]+ 1003.4320 299.4
[M+H-H2O]+ 947.46606 285.2
[M+HCOO]- 1009.4670 309.8
[M+CH3COO]- 1023.4827 311.3
[M+Na-2H]- 985.44347 353.3
[M]+ 964.46825 350.2
[M]- 964.46935 350.2
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

No patent data available for this compound.