CID 155802438

Cyanopeptolin 992

Structural Information

Molecular Formula
C48H68N10O13
SMILES
CCCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)[C@@H](C)CC)C
InChI
InChI=1S/C48H68N10O13/c1-6-12-36(60)52-33(25-38(62)63)42(65)56-40-27(4)71-47(70)39(26(3)7-2)55-43(66)34(23-29-16-18-30(59)19-17-29)57(5)46(69)35(24-28-13-9-8-10-14-28)58-37(61)21-20-32(45(58)68)54-41(64)31(53-44(40)67)15-11-22-51-48(49)50/h8-10,13-14,16-19,26-27,31-35,37,39-40,59,61H,6-7,11-12,15,20-25H2,1-5H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t26-,27-,31-,32-,33+,34-,35-,37+,39-,40-/m0/s1
InChIKey
YISRXUQQIVQAHS-ZCJMFZFASA-N
Compound name
(3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.4967 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.50398 314.0
[M+Na]+ 1015.4859 313.1
[M-H]- 991.48942 306.4
[M+NH4]+ 1010.5305 311.2
[M+K]+ 1031.4599 296.5
[M+H-H2O]+ 975.49396 285.1
[M+HCOO]- 1037.4949 311.0
[M+CH3COO]- 1051.5106 313.0
[M+Na-2H]- 1013.4714 332.6
[M]+ 992.49615 329.7
[M]- 992.49725 329.7
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.