CID 56841715

Win 65365

Structural Information

Molecular Formula
C58H87N19O13S
SMILES
C1CC[C@H]2[C@@H](C1)C([C@H](N2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)[C@@H]3CC4=CC=CC=C4C(N3)C(=O)[C@H](CO)NC(=O)[C@H](C5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O
InChI
InChI=1S/C58H87N19O13S/c59-33(13-5-19-66-56(60)61)49(83)72-35(15-6-20-67-57(62)63)53(87)76-22-8-17-39(76)54(88)77-27-30(79)25-40(77)50(84)69-26-42(80)75-45(41-18-9-23-91-41)51(85)74-38(28-78)48(82)44-31-11-2-1-10-29(31)24-37(71-44)47(81)43-32-12-3-4-14-34(32)70-46(43)52(86)73-36(55(89)90)16-7-21-68-58(64)65/h1-2,9-11,18,23,30,32-40,43-46,70-71,78-79H,3-8,12-17,19-22,24-28,59H2,(H,69,84)(H,72,83)(H,73,86)(H,74,85)(H,75,80)(H,89,90)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t30-,32-,33-,34+,35+,36+,37+,38+,39+,40+,43?,44?,45+,46+/m1/s1
InChIKey
WSAAZMBIRGMLIB-CHDSZNFHSA-N
Compound name
(2S)-2-[[(2S,3aS,7aS)-3-[(3S)-1-[(2S)-2-[[(2R)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-thiophen-2-ylacetyl]amino]-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1153
References

0
Patents

1289.6451 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1290.6524 349.5
[M+Na]+ 1312.6343 362.0
[M+NH4]+ 1307.6789 362.7
[M+K]+ 1328.6083 349.3
[M-H]- 1288.6378 358.3
[M+Na-2H]- 1310.6198 369.8
[M]+ 1289.6446 362.6
[M]- 1289.6456 362.6
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.