CID 473344

Ac-rkilfldg-nh2

Structural Information

Molecular Formula
C47H79N13O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C
InChI
InChI=1S/C47H79N13O11/c1-8-28(6)39(60-42(67)32(17-12-13-19-48)55-41(66)31(54-29(7)61)18-14-20-52-47(50)51)46(71)59-34(22-27(4)5)44(69)57-35(23-30-15-10-9-11-16-30)45(70)56-33(21-26(2)3)43(68)58-36(24-38(63)64)40(65)53-25-37(49)62/h9-11,15-16,26-28,31-36,39H,8,12-14,17-25,48H2,1-7H3,(H2,49,62)(H,53,65)(H,54,61)(H,55,66)(H,56,70)(H,57,69)(H,58,68)(H,59,71)(H,60,67)(H,63,64)(H4,50,51,52)/t28-,31-,32-,33-,34-,35-,36-,39-/m0/s1
InChIKey
VIQYCLDEYAEKBM-TZXFWULXSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

1001.6022 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.6095 316.2
[M+Na]+ 1024.5914 307.0
[M-H]- 1000.5949 322.9
[M+NH4]+ 1019.6360 316.6
[M+K]+ 1040.5654 307.6
[M+H-H2O]+ 984.59946 291.2
[M+HCOO]- 1046.6004 315.4
[M+CH3COO]- 1060.6161 316.6
[M+Na-2H]- 1022.5769 363.5
[M]+ 1001.6017 351.4
[M]- 1001.6027 351.4
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

patents stripe